Historical notes

  A full account of early developments of the molecular dynamics technique is certainly beyond the scope of this document. I will simply mention below a few key papers appeared in the 50s and in the 60s that can be regarded as milestones in molecular dynamics, and whose reading is certainly recommended. I will not mention developments in the Monte Carlo method, which also occurred during the same period of time. The interested reader can find a first-hand account by Wood in [9].

Reprints of all these papers, and of many other important works in the area of computer simulation of liquids and solids published up to 1986, can be found in ref. [8].

• The first paper reporting a molecular dynamics simulation was written by Alder and Wainwright [10] in 1957. The purpose of the paper was to investigate the phase diagram of a hard sphere system, and in particular the solid and liquid regions. In a hard sphere system, particles interact via instantaneous collisions, and travel as free particles between collisions. The calculations were performed on a UNIVAC and on an IBM 704.
• The article Dynamics of radiation damage by J. B. Gibson, A. N. Goland, M. Milgram and G. H. Vineyard from Brookhaven National Laboratory, appeared in 1960 [11], is probably the first example of a molecular dynamics calculation with a continuous potential based on a finite difference time integration method. The calculation for a 500-atoms system was performed on an IBM 704, and took about a minute per time step. The paper, dealing with creation of defects induced by radiation damage (a theme appropriate to cold war days), is done exceedingly well, and is hard to believe that it is almost 40 years old!
• Aneesur Rahman at Argonne National Laboratory has been a well known pioneer of molecular dynamics. In his famous 1964 paper Correlations in the motion of atoms in liquid argon [12], he studies a number of properties of liquid Ar, using the Lennard-Jones potential on a system containing 864 atoms and a CDC 3600 computer. The legacy of Rahman's computer codes is still carried by many molecular dynamics programs in operation around the world, descendant of Rahman's.
• Loup Verlet calculated in 1967 [13] the phase diagram of argon using the Lennard-Jones potential, and computed correlation functions to test theories of the liquid state. The bookkeeping device which became known as Verlet neighbor list was introduced in these papers. Moreover the ``Verlet time integration algorithm'' (2.3.1) was used. Phase transitions in the same system were investigated by Hansen and Verlet a couple of years later [14].