Excited states dynamics in time-dependent density functional theory

A. Castro, M. A. L. Marques, J. A. Alonso, G. F. Bertsch and A. Rubio. Excited states dynamics in time-dependent density functional theory. European Journal of Physics D. 2004, Vol. 28, p. 211-2004.

We present numerical simulations of femtosecond laser induced dynamics of some selected simple
molecules — hydrogen, singly ionized sodium dimer, singly ionized helium trimer and lithiu cyanide. The simulations were performed within a real-space, real-time, implementation of time-dependent density functional theory (TDDFT). High harmonic generation, Coulomb explosion and laser induced photo-dissociation are observed. The scheme also describes non-adiabatic effects, such as the appearance of even harmonics for homopolar but isotopically asymmetric dimers, even if the ions are treated classically. This TDDFT-based method is reliable, scalable, and extensible to other phenomena such as photoisomerization, molecular transport and chemical reactivity.

Factor de impacto: 
1,67