NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.

@article{Ingebrigtsen2011NVUDI,
  title={NVU dynamics. I. Geodesic motion on the constant-potential-energy hypersurface.},
  author={Trond S Ingebrigtsen and S{\o}ren Toxvaerd and Ole J. Heilmann and Thomas B Schr{\o}der and Jeppe C. Dyre},
  journal={The Journal of chemical physics},
  year={2011},
  volume={135 10},
  pages={
          104101
        }
}
An algorithm is derived for computer simulation of geodesics on the constant-potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity condition and implementing the constant-potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-precision computer simulations of the Lennard-Jones liquid. Excellent numerical stability is obtained… 
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