Strong-field ionization (SFI) is 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, however, 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.<br/><br/>In this talk I will 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 show good agreement with experimental values for a range of systems. Additionally, simulations of the resulting attosecond electronic dynamics will be presented, including SFI-triggered electron/hole migration across small molecules.

Strong-field ionization in molecules using range-separated time-dependent density functional theory

253rd National Meeting (2017)

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