Time-dependent configuration interaction (TDCI) is a method for determining how the wavefunction of a system propagates through time. The method can be used to describe systems at an attosecond time scale, making it viable for the study of electron dynamics. A useful phenomenon it is able to model is high harmonic generation, where rapid energy changes of electrons in a system as a result of interactions with a linearly polarized laser field cause the emission of radiation that is of integer multiples of the original laser's frequency. It is a promising way to generate attosecond laser pulses and is thus of great interest when it comes to experiments on the attosecond time-scale. The spectra of several diatomics in the gas phase, such as H2, LiH, and N2, are generated and compared to a method which exhibits nonadiabatic dynamics to determine reliability. The electron flux of a system can be modeled using the coefficients of CI states generated and propagated through configuration interaction and TDCI respectively by using Orbkit's DetCI functionality. This can be of interest when it comes to transition-metal complexes, whose photoelectric properties are useful for the generation of solar energy, because it allows for the visualization and quantification of electron movement for state transitions in a well-described wave function. Specifically, the electron flux in iron compounds such as FeCO and [FeII(NC)n] are examined.

Applications of time-dependent configuration interaction for attosecond dynamics

2019 Spring National Meeting

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