2016/08/12 by Philipp Wopperer, Umberto De Giovannini, Angel Rubio +1 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic physics #Computational physics #Computer science #Density functional theory #Electron #Excited state #Formalism (music) #Ionization #Laser-Matter Interactions and Applications #Mass Spectrometry Techniques and Applications #Molecular physics #Physics #Planar #Quantum mechanics #Time-dependent density functional theory #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.1140/epjb/e2017-70548-3
25 pages, 6 figures
arxiv created 2016/08/12 · openalex publication_date 2017/03/01 · arxiv updated 2017/03/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable for the description of electron emission in compact spatial regions. We derive and extend the time-dependent surface-flux method introduced in Reference [Tao L and Scrinzi A 2012 New Journal of Physics 14 013021] within a TDDFT formalism and compare its performance to other existing methods. 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.