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.
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.