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The subject of the thesis focuses on new approximations studied in a formalism based on a perturbation theory allowing to describe the electronic properties of many-body systems in an approximate way. We excite a system with a small disturbance, by sending light on it or by applying a weak electric field to it, for example and the system "responds" to the disturbance, in the framework of linear response, which means that the response of the system is proportional to the disturbance. The goal is to determine what we call the neutral excitations or bound states of the system, and more particularly the single excitations. These correspond to the transitions from the ground state to an excited state. To do this, we describe in a simplified way the interactions of the particles of a many-body system using an effective interaction that we average over the whole system. The objective of such an approach is to be able to study a system without having to use the exact formalism which consists in diagonalizing the N-body Hamiltonian, which is not possible for systems with more than two particles.
We present the multi-channel Dyson equation that combines two or more many-body Green's functions to describe the electronic structure of materials. In this thesis, we use it to model photoemission spectra by coupling the one-body Green's function with the three-body Green's function and to model neutral excitation by coupling the two-body Green's function with the four-body Green's function . We demonstrate that, unlike methods using only the one-body Green's function, our approach puts the description of quasiparticles and satellites on an equal footing. We propose a multi-channel self-energy that is static and only contains the bare Coulomb interaction, making frequency convolutions and self-consistency unnecessary. Despite its simplicity, we demonstrate with a diagrammatic analysis that the physics it describes is extremely rich. Finally, we present a framework based on an effective Hamiltonian that can be solved for any many-body system using standard numerical tools. We illustrate our approach by applying it to the Hubbard dimer and show that it is exact both at 1/4 and 1/2 filling.
We present the second release of the real-time time-dependent density functional theory code “Quantum Dissipative Dynamics” (QDD). It augments the first version [1] by a parallelization on a GPU coded with CUDA fortran. The extension focuses on the dynamical part only because this is the most time consuming part when applying the QDD code. The performance of the new GPU implementation as compared to OpenMP parallelization has been tested and checked on a couple of small sodium clusters and small covalent molecules. OpenMP parallelization allows a speed-up by one order of magnitude in average, as compared to a sequential computation. The use of a GPU permits a gain of an additional order of magnitude. The performance gain outweighs even the larger energy consumption of a GPU. The impressive speed-up opens the door for more demanding applications, not affordable before
We present the multi-channel Dyson equation that combines two or more many-body Green's functions to describe the electronic structure of materials. In this work we use it to model photoemission spectra by coupling the one-body Green's function with the three-body Green's function. We demonstrate that, unlike methods using only the one-body Green's function, our approach puts the description of quasiparticles and satellites on an equal footing. We propose a multi-channel self-energy that is static and only contains the bare Coulomb interaction, making frequency convolutions and self-consistency unnecessary. Despite its simplicity, we demonstrate with a diagrammatic analysis that the physics it describes is extremely rich. Finally, we present a framework based on an effective Hamiltonian that can be solved for any many-body system using standard numerical tools. We illustrate our approach by applying it to the Hubbard dimer and show that it is exact both at 1/4 and 1/2 filling.
Sujets
Interactions de photons avec des systèmes libres
Monte-Carlo
Laser
Numbers 3360+q
Agregats
3115ee
Instability
Ionization mechanisms
Coulomb presssure
Fonction de Green
Agrégats
Collision frequency
Hubbard model
Photon interactions with free systems
Density-functional theory
Molecules
Méchanismes d'ionisation
3640Cg
Molecular irradiation
Irradiation moléculaire
Hierarchical method
Fission
Approximation GW
GW approximation
Clusters
Electron correlation
Explosion coulombienne
Neutronique
Modèle de Hubbard
Environment
Chaos
Damping
Effets dissipatifs
Deposition dynamics
Nickel oxide
Metal clusters
Extended time-dependent Hartree-Fock
Inverse bremsstrahlung collisions
Théorie de la fonctionnelle de la densité
Molecular dynamics
CAO
Diffusion
Instabilité
MBPT
FOS Physical sciences
Density Functional Theory
Corrélation forte
Méthodes des fonctions de Green
3620Kd
Electronic properties of metal clusters and organic molecules
Activation neutronique
Nuclear
Collisional time-dependent Hartree-Fock
Embedded metal cluster
Hierarchical model
Electric field
Electron-surface collision
Mean-field
Electronic excitation
Corrélations
Deposition
Angle-resolved photoelectron spectroscopy
Neutronic
Green's function
Nucléaire
High intensity lasers
Dynamics
TDDFT
Metal cluster
Au-delà du champ moyen
Ar environment
Photo-electron distributions
Semiclassic
Champ-moyen
Dynamique moléculaire
Aggregates
Neutron Induced Activation
Dissipative effects
Lasers intenses
Coulomb explosion
Landau damping
Electronic properties of sodium and carbon clusters
Nanoplasma
Atom laser
Electron emission
Méthode multiréférence
Oxyde de nickel
Photo-Electron Spectrum
Matrice densité
Relaxation
Optical response
Matel clusters
Time-dependent density-functional theory
Dissipation
Electronic emission
Correction d'auto-interaction
Corrélations dynamiques
Energy spectrum
Greens function methods
Multirefence methods