a Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using realspace density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with different exchangecorrelation functionals. In addition, we obtain the band gap of chlorophylls a and b, which are all in remarkable agreement with experimental observations.

In this study, high harmonic generation from a multi-atomic nitrous oxide molecule was investigated. A comprehensive three-dimensional calculation of the molecular dynamics and electron trajectories through an accurate time-dependent density functional theory was conducted to efficiently explore a broad harmonic plateau. The effects of multi-electron and inner orbitals on the harmonic spectrum and generated coherent attosecond pulses were analyzed. The role of the valence electrons in controlling the process and extending the harmonic plateau was investigated. The main issue of producing a super-continuum harmonic spectrum via a frequency shift was considered. The time-frequency representation by means of a wavelet transform of the induced dipole acceleration provided a good insight into the distorted effects from the nonlinear processes in high harmonic emission. The effect of the chirped laser pulse on the production of broadband amplitude was justified in this model. By adjusting the optimal laser parameters to an input intensity of 2.5 × 10 W cm, an isolated 68 as pulse was generated.

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