6533b823fe1ef96bd127e3af
RESEARCH PRODUCT
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
Miguel A. L. MarquesE. K. U. GrossHeiko AppelDaniele VarsanoAngel RubioU. De Giovanninisubject
Atomic Physics (physics.atom-ph)Photoemission spectroscopyAb initioFOS: Physical sciences02 engineering and technology01 natural sciences7. Clean energySpectral lineSettore FIS/03 - Fisica Della MateriaPhysics - Atomic PhysicsX-ray photoelectron spectroscopyTDDFTABOVE-THRESHOLD IONIZATION; LASER FIELDS; WAVE-FUNCTIONS; PHOTOEMISSION; CLUSTERS; SYSTEMS; PULSESMesoscale and Nanoscale Physics (cond-mat.mes-hall)0103 physical sciencesPhysics::Atomic and Molecular ClustersPhysics - Atomic and Molecular ClustersPhysics::Atomic Physics010306 general physicsPhysicsCondensed Matter - Mesoscale and Nanoscale PhysicsAtoms in moleculesTime-dependent density functional theory021001 nanoscience & nanotechnologyAtomic and Molecular Physics and Optics3. Good healthStrong field ionizationExcited stateDensity functional theoryAtomic physicsAtomic and Molecular Clusters (physics.atm-clus)0210 nano-technologydescription
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that efficiently gives access to photoelectron spectroscopy in time-dependent density-functional calculations. By using a geometrical approach, we provide a simple description of momentum-resolved photoemission including multiphoton effects. The approach is validated by comparison with results in the literature and exact calculations. Furthermore, we present numerical photoelectron angular distributions for randomly oriented nitrogen molecules in a short near-infrared intense laser pulse and helium-(I) angular spectra for aligned carbon monoxide and benzene.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-06-27 |