5:30 PM - 5:45 PM
△ [18p-E205-16] Implementation of gauge-invariant TDCIS method to molecules on a three-dimensionalreal-space grid
Keywords:first-principles simulation, high-harmonic generation, attosecond science
In recent attosecond science, electron dynamics in multielectron molecules are in focus. Computational cost is a major issue to realize first principles simulation of them.
In respect to computational cost, TDCIS method (time-dependent configuration interaction singles method) is a promising approach for molecular systems. In this work, we implement the TDCIS method to three-dimensional molecules. Our implementation is highly versatile, without counting on symmetry of target molecules.
In respect to computational cost, TDCIS method (time-dependent configuration interaction singles method) is a promising approach for molecular systems. In this work, we implement the TDCIS method to three-dimensional molecules. Our implementation is highly versatile, without counting on symmetry of target molecules.