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A mixed quantum-classical approach is introduced which allows the dynamicalresponse of molecules driven far from equilibrium to be modeled. This method isapplied to the interaction of molecules with intense, short-duration laserpulses. The electronic response of the molecule is described usingtime-dependent density functional theory (TDDFT) and the resulting Kohn-Shamequations are solved numerically using finite difference techniques inconjunction with local and global adaptations of an underlying grid incurvilinear coordinates. Using this approach, simulations can be carried outfor a wide range of molecules and both all-electron and pseudopotentialcalculations are possible. The approach is applied to the study of highharmonic generation in N2 and benzene using linearly-polarized laser pulsesand, to the best of our knowledge, the results for benzene represent the firstTDDFT calculations of high harmonic generation in benzene using linearlypolarized laser pulses. For N2 an enhancement of the cut-off harmonics isobserved whenever the laser polarization is aligned perpendicular to themolecular axis. This enhancement is attributed to the symmetry properties ofthe Kohn-Sham orbital that responds predominantly to the pulse. In benzene wepredict that a suppression in the cut-off harmonics occurs whenever the laserpolarization is aligned parallel to the molecular plane. We attribute thissuppression to the symmetry-induced response of the highest-occupied molecularorbital.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Multielectron effects in high harmonic generation in N2 and benzene:  simulation using a non-adiabatic quantum molecular dynamics approach for  laser-molecule interactions