Publication record · 18.cifr/1967.verlet.lennard-jones-md

Computer Experiments on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules

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Loup Verlet (Universite de Paris)

RAI18.cifr/1967.verlet.lennard-jones-md

Physical Review· 1967· doi:10.1103/PhysRev.159.98

The equation of state and the pair-correlation function of a classical fluid of Lennard-Jones molecules have been obtained by the molecular- dynamics method for densities and temperatures in the liquid and dense-gas regions. The equation of state is compared with experimental data for argon and found to be in good agreement. A simple algorithm for integrating the equations of motion and a neighbor-list technique for reducing computation time are described.

molecular dynamicsLennard-JonesVerlet algorithmneighbor listequation of statepair correlation function

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Dense classical fluid simulations were prohibitively expensive due to O(N^2) pair-force evaluations and exhibited large energy drift from poor integrators. Verlet solved both problems, providing the first reliable simulation benchmarks for the LJ equation of state and g(r) in the liquid and dense-gas regimes.

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Verlet introduced the Verlet integration algorithm, a time-reversible finite-difference integrator that achieves superior long-time energy conservation compared to Euler or predictor-corrector methods of the same order. He simultaneously introduced the neighbor list (Verlet list) to reduce the O(N^2) force evaluation to near-O(N), making dense-fluid MD simulations tractable for the first time.

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