Electron-ion dynamics was introduced in the following papers:
R.E. Allen, Phys. Rev. B 50, 18679 (1994).
J.S. Graves and R.E. Allen, in
which describes both the method and the results for
ultrashort laser pulses.
[Click on the above for a ps or html file.]
Several innovations in the technique have been introduced by J.S. Graves (who studied GaAs and Si) and B. Torralva (who is currently studying C60 and other fullerenes):
Tight-binding molecular dynamics was invented by R.E. Allen in 1984, with the first talks given at the 1985 March Meeting of the American Physical Society:
M. Menon and R.E. Allen, Bull. Am. Phys. Soc. 30, 362 (1985).
O.F. Sankey and R.E. Allen, Bull. Am. Phys. Soc. 30, 362 (1985).
The first papers were published in the Proceedings of the 1985 Summer Computer Simulation Conference (North Holland, Amsterdam, 1985) and in
R.E. Allen and M. Menon, Phys. Rev. B 33, 5611 (1986)
M. Menon and R.E. Allen, Phys. Rev. B 33, 7099 (1986)
O.F. Sankey and R.E. Allen, Phys. Rev. B 33, 7164 (1986).
Shortly after our work was submitted, Car and Parrinello introduced the closely related method of first-principles molecular dynamics.
O.F. Sankey and M. Menon went on to invent variations on this basic idea (of using the Hellmann-Feynman theorem to calculate forces), and many other groups now find tight-binding molecular dynamics to be a useful tool for simulations of real materials.
Additional work is listed in the publication list at
In particular, see paper 150, which reports the first meaningful demonstration of the flipping of dimers at the Si(100) surface.