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- ItemGeneral Time-Dependent Configuration-Interaction Singles II: The Atomic Case(Woodbury, NY : Inst., 2022-10-10) Carlström, Stefanos; Bertolino, Mattias; Dahlström, Jan Marcus; Patchkovskii, SergueiWe present a specialization of the grid-based implementation of the time-dependent configuration-interaction singles described in the preceding paper [S. Carlström et al., preceding paper, Phys. Rev. A 106, 043104 (2022)]. to the case of spherical symmetry. We describe the intricate time propagator in detail and conclude with a few example calculations. Among these, of note are high-resolution photoelectron spectra in the vicinity of the Fano resonances in photoionization of neon and spin-polarized photoelectrons from xenon, in agreement with recent experiments.
- ItemGeneral Time-Dependent Configuration-Interaction Singles I: The Molecular Case(Woodbury, NY : Inst., 2022-10-10) Carlström, Stefanos; Spanner, Michael; Patchkovskii, SergueiWe present a grid-based implementation of the time-dependent configuration-interaction singles method suitable for computing the strong-field ionization of small gas-phase molecules. After outlining the general equations of motion used in our treatment of this method, we present example calculations of strong-field ionization of He, LiH, H2O, and C2H4 that demonstrate the utility of our implementation. The following paper [S. Carlström et al., following paper, Phys. Rev. A 106, 042806 (2022)] specializes to the case of spherical symmetry, which is applied to various atoms.