Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
European Physical Journal D 28, 211 - 218 (2004)
Excited states dynamics in time-dependent density functional theory: high-field molecular dissociation and harmonic generation
We present numerical simulations of femtosecond laser induced dynamics of some selected simple molecules — hydrogen, singly ionized sodium dimer, singly ionized helium trimer and lithium 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 photodissociation 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.
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- http://dx.doi.org/10.1140/epjd/e2003-00306-3