Atomic Physics Seminars

Strong-field ionization (SFI) and the resulting electronic dynamics are important for a range of processes such as high harmonic generation, photodamage, and ionization-triggered charge migration. Modeling ionization dynamics in molecular systems from first-principles can be challenging due to the large spatial extent of the wavefunction which stresses validity basis sets, and the intense fields which require non-perturbative electronic structure methods. In this talk I present recent developments towards extending time-dependent density functional theory (TDDFT) for SFI using atom-centered basis sets and tuned range-separated hybrid DFT functionals. Unlike traditional TDDFT, this approach has the correct long-range Coulomb potential and reduced self-interaction errors.  The resulting laser intensity, angle, and molecular orbital-dependent ionization rates for N2 and iodoacetylene show good agreement with experimental values. This method opens the door to predictive simulations of ionization and ionization-triggered dynamics in large molecular systems without inputs from experiment. For more details see: Sissay et al, J. Chem. Phys. 145, 094105 (2016).