Ultrafast laser induced charge migration with de- and re-coherences in polyatomic molecules: A general method with application to pyrene

We develop a general method to study ultrafast laser induced charge migration in molecules, which includes both electronic and nuclear dynamics. The method can be applied to relatively large systems. A detailed analysis of charge migration in pyrene is performed. Decoherences and recoherences of charge migration in pyrene are found and explained in terms of nuclear motions.

Automated summary

We have developed a universal method to investigate ultrafast laser induced charge migration in molecules, encompassing both electronic and nuclear dynamics. This method is applicable to larger systems. A comprehensive analysis of charge migration in pyrene has been conducted, revealing and explaining the decoherences and recoherences in terms of nuclear motions.