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Primary Effects of X-ray and Photo-Absorption Induced Excitations in BiomoleculesBurmeister, Carl Friedrich 11 April 2013 (has links)
No description available.
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On dynamics beyond time-dependent mean-field theories / Dynamique au-delà des théories de champ moyen dépendant du tempsLacombe, Lionel 27 September 2016 (has links)
Cette thèse présente différentes approches quantiques pour l'exploration de processus dynamiques dans des systèmes multiélectroniques, en particulier après une forte excitation qui peut aboutir à des effets dissipatifs. Les théories de champ moyen sont un outil utile à cet égard. Malgré l'existence de nombreux travaux réalisés ces deux dernières décennies, ces théories peinent à reproduire complètement la corrélation à deux corps. La thermalisation est un des effets des collisions électron-électron. Après un chapitre introductif, on présentera dans le chapitre 2 le formalisme de plusieurs méthodes étudiées dans cette thèse, ayant pour but la description de ces effets en ajoutant un terme de collision au champ moyen. Ces méthodes sont appelées Stochastic Time-Dependent Hartree Fock (STDHF), Extended TDHF (ETDHF) et Collisional TDHF (CTDHF). Cette dernière méthode représente d'une certaine façon le résultat principal de cette thèse. L'implémentation numérique de chacune de ces méthodes sera aussi examinée en détail. Dans les chapitres 3, 4 et 5, nous appliquerons à différents systèmes les méthodes présentées dans le chapitre 2. Dans le chapitre 3, nous étudions d'abord un canal de réaction rare, ici la probabilité d'un électron de s'attacher à un petit agrégat d'eau. Un bon accord avec les données expérimentales a été observé. Dans le chapitre 4, un modèle fréquemment utilisé en physique nucléaire est résolu exactement et comparé quantitativement à STDHF. L'évolution temporelle des observables à un corps s'accorde entre les deux méthodes, plus particulièrement en ce qui concerne le comportement thermique. Néanmoins, pour permettre une bonne description de la dynamique, il est nécessaire d'avoir une grande statistique, ce qui peut être un frein à l'utilisation de STDHF sur de larges systèmes. Pour surpasser cette difficulté, dans le chapitre 5 nous testons CTDHF, qui a été introduit dans le chapitre 2, sur un modèle à une dimension (et sans émission électronique). Le modèle se compose d'électrons dans un potentiel de type jellium avec une interaction auto-cohérente sous la forme d'une fonctionnelle de la densité. L'avantage de ce modèle à une dimension est que les calculs STDHF sont possibles numériquement, ce qui permet une comparaison directe aux calculs CTDHF. Dans cette étude de validité du concept, CTDHF s'accorde remarquablement bien avec STDHF. Cela pose les jalons pour une description efficace de la dissipation dans des systèmes réalistes en trois dimensions par CTDHF. / This thesis presents various quantal approaches for the exploration of dynamical processes in multielectronic systems, especially after an intense excitation which can possibly lead to dissipative effects. Mean field theories constitute useful tools in that respect. Despite the existence of numerous works during the past two decades, they have strong difficulties to capture full 2-body correlations. Thermalization is one of these effects that stems from electron-electron collisions. After an introductory chapter, we present in Chapter 2 the formalism of the various schemes studied in this thesis toward the description of such an effect by including collisional terms on top of a mean field theory. These schemes are called Stochastic Time-Dependent Hartree Fock (STDHF), Extended TDHF (ETDHF) and Collisional TDHF (CTDHF). The latter scheme constitutes in some sense the main achievement of this thesis. The numerical realizations of each scheme are also discussed in detail. In Chapters 3, 4 and 5, we apply the approaches discussed in Chapter 2 but in various systems. In Chapter 3, we first explore a rare reaction channel, that is the probability of an electron to attach on small water clusters. Good agreement with experimental data is achieved. In Chapter 4, a model widely used in nuclear physics is exactly solved and quantitatively compared to STDHF. The time evolution of 1-body observables agrees well in both schemes, especially what concerns thermal behavior. However, to allow a good description of the dynamics, one is bound to use a large statistics, which can constitute a hindrance of the use of STDHF in larger systems. To overcome this problem, in Chapter 5, we go for a testing of CTDHF developed in Chapter 2 in a one-dimensional system (and without electronic emission). This system consists in electrons in a jellium potential with a simplified self-consistent interaction expressed as a functional of the density. The advantage of this 1D model is that STDHF calculations are numerically manageable and therefore allows a direct comparison with CTDHF calculations. In this proof of concept study, CTDHF compares remarkably well with STDHF. This thus paves the road toward an efficient description of dissipation in realistic 3D systems by CTDHF.
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Nuclear Spinodal Instabilities In Stochastic Mean-field ApproachesEr, Nuray 01 August 2009 (has links) (PDF)
Nuclear spinodal instabilities are investigated in non-relativistic
and relativistic stochastic mean-field approaches for charge
asymmetric and charge symmetric nuclear matter. Quantum statistical
effect on the growth of instabilities are calculated in
non-relativistic approach. Due to quantal effects, in both symmetric
and asymmetric matter, dominant unstable modes shift towards longer
wavelengths and modes with wave numbers larger than the Fermi
momentum are strongly suppressed. As a result of quantum statistical
effects, in particular at lower temperatures, amplitude of density
fluctuations grows larger than those calculated in semi-classical
approximation.
Relativistic calculations in the semi-classical limit are compared
with the results of non-relativistic calculations based on
Skyrme-type effective interactions under similar conditions. A
qualitative difference appears in the unstable response of the
system: the system exhibits most unstable behavior at higher baryon
densities around $rho_{B}=0.4 rho_{0}$ in the relativistic
approach while most unstable behavior occurs at lower baryon
densities around $rho_{B}=0.2 rho_{0}$ in the non-relativistic
calculations.
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Electron Dynamics in Finite Quantum SystemsMcDonald, Christopher 12 September 2013 (has links)
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) and multiconfiguration time-dependent Hartree (MCTDH) methods are employed to investigate nonperturbative multielectron dynamics in finite quantum systems. MCTDHF is a powerful tool that allows for the investigation of multielectron dynamics in strongly perturbed quantum systems. We have developed an MCTDHF code that is capable of treating problems involving three dimensional (3D) atoms and molecules exposed to strong laser fields. This code will allow for the theoretical treatment of multielectron phenomena in attosecond science that were previously inaccessible. These problems include complex ionization processes in pump-probe experiments on noble gas atoms, the nonlinear effects that have been observed in Ne atoms in the presence of an x-ray free-electron laser (XFEL) and the molecular rearrangement of cations after ionization. An implementation of MCTDH that is optimized for two electrons, each moving in two dimensions (2D), is also presented. This implementation of MCTDH allows for the efficient treatment of 2D spin-free systems involving two electrons; however, it does not scale well to 3D or to systems containing more that two electrons.
Both MCTDHF and MCTDH were used to treat 2D problems in nanophysics and attosecond science. MCTDHF is used to investigate plasmon dynamics and the quantum breathing mode for several electrons in finite lateral quantum dots. MCTDHF is also used to study the effects of manipulating the potential of a double lateral quantum dot containing two electrons; applications to quantum computing are discussed. MCTDH is used to examine a diatomic model molecular system exposed to a strong laser field; nonsequential double ionization and high harmonic generation are studied and new processes identified and explained. An implementation of MCTDHF is developed for nonuniform tensor product grids; this will allow for the full 3D implementation of MCTDHF and will provide a means to investigate a wide variety of problems that cannot be currently treated by any other method. Finally, the time it takes for an electron to tunnel from a bound state is investigated; a definition of the tunnel time is established and the Keldysh time is connected to the wavefunction dynamics.
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Electron Dynamics in Finite Quantum SystemsMcDonald, Christopher January 2013 (has links)
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) and multiconfiguration time-dependent Hartree (MCTDH) methods are employed to investigate nonperturbative multielectron dynamics in finite quantum systems. MCTDHF is a powerful tool that allows for the investigation of multielectron dynamics in strongly perturbed quantum systems. We have developed an MCTDHF code that is capable of treating problems involving three dimensional (3D) atoms and molecules exposed to strong laser fields. This code will allow for the theoretical treatment of multielectron phenomena in attosecond science that were previously inaccessible. These problems include complex ionization processes in pump-probe experiments on noble gas atoms, the nonlinear effects that have been observed in Ne atoms in the presence of an x-ray free-electron laser (XFEL) and the molecular rearrangement of cations after ionization. An implementation of MCTDH that is optimized for two electrons, each moving in two dimensions (2D), is also presented. This implementation of MCTDH allows for the efficient treatment of 2D spin-free systems involving two electrons; however, it does not scale well to 3D or to systems containing more that two electrons.
Both MCTDHF and MCTDH were used to treat 2D problems in nanophysics and attosecond science. MCTDHF is used to investigate plasmon dynamics and the quantum breathing mode for several electrons in finite lateral quantum dots. MCTDHF is also used to study the effects of manipulating the potential of a double lateral quantum dot containing two electrons; applications to quantum computing are discussed. MCTDH is used to examine a diatomic model molecular system exposed to a strong laser field; nonsequential double ionization and high harmonic generation are studied and new processes identified and explained. An implementation of MCTDHF is developed for nonuniform tensor product grids; this will allow for the full 3D implementation of MCTDHF and will provide a means to investigate a wide variety of problems that cannot be currently treated by any other method. Finally, the time it takes for an electron to tunnel from a bound state is investigated; a definition of the tunnel time is established and the Keldysh time is connected to the wavefunction dynamics.
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Réactions de fusion entre ions lourds par effet tunnel quantique : le cas des collisions entre calcium et nickel / Heavy-ion fusion reactions through quantum tunneling : collisions between calcium and nickel isotopesBourgin, Dominique 26 September 2016 (has links)
Les réactions de fusion-évaporation et de transfert de nucléons entre ions lourds à des énergies proches de la barrière de Coulomb jouent un rôle essentiel dans l’étude de la structure nucléaire et des mécanismes de réaction. Dans le cadre de cette thèse, deux expériences de fusion-évaporation et de transfert de nucléons ont été réalisées au Laboratoire National de Legnaro en Italie : 40Ca+58Ni et 40Ca+64Ni. Dans une première expérience, les sections efficaces de fusion de 40Ca+58,64Ni ont été mesurées à des énergies au-dessus et en dessous de la barrière de Coulomb et ont été interprétées à l’aide de calculs en voies couplées et Hartree-Fock dépendants du temps (TDHF). Les résultats montrent l’importance de l’excitation à un phonon octupolaire dans le noyau 40Ca et les excitations à un phonon quadripolaire dans les noyaux 58Ni et 64Ni, ainsi que l’importance des voies de transfert de nucléons dans le système riche en neutrons 40Ca+64Ni. Dans une expérience complémentaire, les probabilités de transfert de nucléons de 40Ca+58,64Ni ont été mesurées dans le même domaine d’énergie que l’expérience précédente et ont été interprétées en effectuant des calculs TDHF+BCS. Les résultats confirment l’importance des voies de transfert de nucléons dans 40Ca+64Ni. Une description conjointe des probabilités de transfert de nucléons et des sections efficaces de fusion a été réalisée pour les deux réactions étudiées en utilisant une approche en voies couplées. / Heavy-ion fusion-evaporation and nucleon transfer reactions at energies close to the Coulomb barrier play an essential role in the study of nuclear structure and reaction dynamics. In the framework of this PhD thesis, two fusion-evaporation and nucleon transfer experiments have been performed at the Laboratori Nazionali di Legnaro in Italy : 40Ca+58Ni and 40Ca+64Ni. In a first experiment, fusion cross sections for 40Ca+58,64Ni have been measured from above to below the Coulomb barrier and have been interpreted by means of coupled-channels and Time-Dependent Hartree-Fock (TDHF) calculations. The results show the importance of the one-phonon octupole excitation in the 40Ca nucleus and the one-phonon quadrupole excitations in the 58Ni and 64Ni nuclei, as well as the importance of the nucleon transfer channels in the neutron-rich system 40Ca+64Ni. In a complementary experiment, nucleon transfer probabilities for 40Ca+58,64Ni have been measured in the same energy region as the previous experiment and have been interpreted by performing TDHF+BCS calculations. The results confirm the importance of nucleon transfer channels in 40Ca+64Ni. A simultaneous description of the nucleon transfer probabilities and the fusion cross sections has been performed for both reactions, using a coupled-channels approach.
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