Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores.

@article{Martnez2006InsightsFL,
  title={Insights for light-driven molecular devices from ab initio multiple spawning excited-state dynamics of organic and biological chromophores.},
  author={Todd J. Mart{\'i}nez},
  journal={Accounts of chemical research},
  year={2006},
  volume={39 2},
  pages={119-26}
}
We discuss the basic process of photoinduced isomerization as a building block for the design of complex, multifunctional molecular devices. The excited-state dynamics associated with isomerization is detailed through application of the ab initio multiple spawning (AIMS) method, which solves the electronic and nuclear Schrödinger equations simultaneously. This first-principles molecular dynamics approach avoids the uncertainties and extraordinary effort associated with fitting of potential… CONTINUE READING