6533b873fe1ef96bd12d57e0
RESEARCH PRODUCT
Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT
Angel RubioAngel RubioUmberto De GiovanniniUmberto De GiovanniniPhilipp Wopperersubject
FullereneFOS: Physical sciences02 engineering and technologyElectron01 natural sciences7. Clean energySettore FIS/03 - Fisica Della MateriaSpectral linelaw.inventionlawPhysics - Chemical PhysicsIonization0103 physical sciencesPhysics::Atomic and Molecular ClustersPhysics - Atomic and Molecular Clusters010306 general physicsChemical Physics (physics.chem-ph)PhysicsAtoms in moleculesTime-dependent density functional theory021001 nanoscience & nanotechnologyCondensed Matter PhysicsLaserElectronic Optical and Magnetic MaterialsExcited stateAtomic physicsAtomic and Molecular Clusters (physics.atm-clus)0210 nano-technologyComputational Methodsdescription
We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-03-22 |