High harmonic generation in organic molecules: a time-dependent density functional theory (TDDFT) approach

We explore the fascinating process of high harmonic generation (HHG) in organic molecules, using time-dependent density functional theory to delve into the behaviors of methane, acetylene, benzene, and octane under varying laser conditions. Benzene, with its lower ionization potential and delocalized pi-electrons, exhibited the most efficient harmonic generation, driven by the dominance of long electron trajectories that align well with the attosecond pulses produced. By carefully combining harmonics from the plateau region, we were able to generate an eighty attosecond pulse. Our study offers fresh insights into how organic molecules respond to intense laser fields, highlighting benzene's potential as a prime candidate for creating ultrafast attosecond pulses. Our findings contribute to the broader understanding of HHG in organic systems, which has implications for attosecond science and ultrafast spectroscopy.