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[hal-01444894] Optical properties of periodic systems within the current-current response framework: pitfalls and remedies  (18/05/18)  
We compare the optical absorption of extended systems using the density-density and current-current linear response functions calculated within many-body perturbation theory. The two approaches are formally equivalent for a finite momentum $\mathbf{q}$ of the external perturbation. At $\mathbf{q}=\mathbf{0}$, however, the equivalence is maintained only if a small $q$ expansion of the density-density response function is used. Moreover, in practical calculations this equivalence can be lost if one naively extends the strategies usually employed in the density-based approach to the current-based approach. Specifically we discuss the use of a smearing parameter or of the quasiparticle lifetimes to describe the finite width of the spectral peaks and the inclusion of electron-hole interaction. In those instances we show that the incorrect definition of the velocity operator and the violation of the conductivity sum rule introduce unphysical features in the optical absorption spectra of three paradigmatic systems: silicon (semiconductor), copper (metal) and lithium fluoride (insulator). We then demonstrate how to correctly introduce lifetime effects and electron-hole interactions within the current-based approach.

[hal-01775216] The impact of dissipation on plasmonic versus non-collective excitation  (25/04/18)  
[hal-01743001] Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient  (27/03/18)  
[hal-01684193] The impact of the carrier envelope phase-dependence on system and laser parameters  (16/01/18)  
[hal-01619571] Time dependent DFT in natural orbitals  (11/01/18)  
[hal-01619413] On the quantum description of irradiation dynamics in systems of biological relevance  (25/05/18)  
[hal-01587066] Towards the analysis of attosecond dynamics in complex systems  (11/01/18)  
[hal-01587036] Dissipation and energy balance in electronic dynamics of Na clusters  (11/01/18)  
[hal-01583906] Self-consistent Dyson equation and self-energy functionals: An analysis and illustration on the example of the Hubbard atom  (11/01/18)  
[hal-01532101] On dissipative effects in volume plasmon response  (30/03/18)  
[hal-01531147] Stochastic TDHF in an exactly solvable model  (11/01/18)  
[hal-01522793] Forward-backward asymmetry of photoemission in C60 excited by few-cycle laser pulses  (11/01/18)  
[hal-01449645] Chaotic dynamics and fractal structures in experiments with cold atoms  (11/01/18)  
[hal-01429848] A collisional extension of time-dependent Hartree–Fock  (11/01/18)  
[hal-01418336] Photoemission spectra from reduced density matrices: The band gap in strongly correlated systems  (10/05/18)  


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Mots clés

Théorie de la fonctionnelle de la densité Rare gas surface MBPT Density-functional theory Lasers intenses Time-dependent density-functional theory Dynamique moléculaire Electron emission Time-dependent density functional theory Chaos Metal cluster Molecular irradiation Rare gas matrix Photon interactions with free systems Agrégats Self-interaction correction Dynamics Hierarchical method Collision frequency Time-dependent Density Functional Theory Electric field Deposition dynamics Émission électronique Angle-resolved photoelectron spectroscopy Laser Beyond mean field TDDFT-MD TDDFT Irradiation moléculaire Corrélations Propriétés électroniques d'agrégats métalliques et de molécules organiques Energy spectrum Réponse optique Matrice densité Hierarchical model Explosion coulombienne Density Functional Theory Photo-Electron Spectrum Ar environment Coulomb presssure Electronic emission Théorie de la Fonctionnelle de la Densité Dépendant du Temps TD-DFT Propriétés électroniques d'agrégats de sodium et de carbone Clusters Collisional Time-Dependent Hartree-Fock Metal clusters Coulomb explosion Plasmon resonance Time-Dependent Density Functional Theory TD-DFT Interactions de photons avec des systèmes libres RDMFT Electronic properties of sodium and carbon clusters Deposition Time-resolved observables Plasmon Dissipative effects Density matrix Phénomènes dépendant du temps processus d'excitation et de relaxation Rare gas matrices Rate equations Nanoplasma Electronic properties of metal clusters and organic molecules Optical response Embedded metal cluster Atom laser Spectroscopie de photoélectrons résolue en angle Rare gas environment Molecular dynamics Spectroscopy Équations de taux Stochastic Time-Dependent Hartree-Fock Agregats Effets dissipatifs Méchanismes d'ionisation Pump-and-probe Ionization mechanisms Fission Time-Dependent DFT Matel clusters Correction d'auto-interaction Electronic excitation Environment High intensity lasers Théorie de la fonctionnelle de la densité dépendante du temps Au-delà du champ moyen Inverse bremsstrahlung collisions Théorie de la Fonctionnelle de la Densité dépendant du temps Temperature effects Extended Time-Dependent Hartree-Fock Time-dependent phenomena excitation and relaxation processes Electron correlation Landau damping Electron-surface collision