Time-dependent density-functional studies of the D2 Coulomb explosion

Ester Livshits, Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


Real-time first principle simulations are presented of the D2 Coulomb explosion dynamics detonated by exposure to very intense few-cycle laser pulse. Three approximate functionals within the time-dependent density functional theory (TDDFT) functionals are examined for describing the electron dynamics, including time-dependent Hartree-Fock theory. Nuclei are treated classically with quantum corrections. The calculated results are sensitive to the underlying electronic structure theory, showing too narrow kinetic energy distribution peaked at too high kinetic energy when compared with recent experimental results (Phys. Rev. Lett. 2003, 91, 093002). Experiment also shows a low energy peak which is not seen in the present calculation. We conclude that while Ehrenfest-adiabatic-TDDFT can qualitatively account for the dynamics, it requires further development, probably beyond the adiabatic approximation, to be quantitative.

Original languageAmerican English
Pages (from-to)8443-8450
Number of pages8
JournalJournal of Physical Chemistry A
Issue number27
StatePublished - 13 Jul 2006


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