Time-Dependent Quantum Chemistry and Time-Resolved Electron Dynamics

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The general objective of the present research program is to further the development of ab-initio time-dependent Quantum Chemistry through the completion of MEDYS (Many-Electron DYnamicS), a set of codes for the direct computation of time-dependent many-electron wavefunctions including electron correlation effects, and capable of treating large amplitude electronic motions (strong-field-driven ionization and electron recollision). Using the developed methodology, fundamental problems in intense-field attosecond photophysics/chemistry will be addressed. These include in particular: The role of electron correlation in strong-field ionizations, its interplay with field-induced many-electron state mixing, and symmetry conservation principles in laser-driven time-dependent electron dynamics. These studies will directly find applications in problems dealing with the quantum dynamic imaging of molecules. We will explore the possibility of developing a molecular orbital tomography scheme based on Laser-Induced Electron Diffraction (LIED) and Ultrafast Photoelectron Holography. We will further studies on ultrafast pump-probe spectroscopy of laser-induced transition states of a molecule dissociating under the influence of an intense Infra-red (IR) laser pulse.