Multielectron Effects on Strong-field Multiphoton Ionization of Polyatomic Molecules

Sang-Kil Son and Shih-I Chu

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We present time-dependent density-functional theory (TDDFT) studies of multiphoton ionization (MPI) of several polyatomic molecules in intense short-pulse laser fields with proper treatment of multielectron effects. For an accurate all-electron solution for polyatomic molecules, we develop a new time-dependent Voronoi-cell finite difference (TDVFD) method with highly adaptive multicenter molecular grids. We apply the method to investigate the orientation dependence of MPI of N₂, CO₂, and H₂O, revealing the importance of multielectron effects from multiple orbital dynamics.

Tags: VFD, TDVFD, Voronoi, strong-field, TDDFT, MPI, N2, CO2, H2O, KU

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