An efficient approach to ab initio Monte Carlo simulation.

  title={An efficient approach to ab initio Monte Carlo simulation.},
  author={Jeffery Allen Leiding and Joshua D. Coe},
  journal={The Journal of chemical physics},
  volume={140 3},
  • J. LeidingJ. Coe
  • Published 1 September 2013
  • Chemistry
  • The Journal of chemical physics
We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential, was used to substantially decorrelate configurations at which the potential of interest was evaluated, thereby dramatically reducing the number needed to build ensemble averages at a given level of precision. The efficiency of this procedure was… 

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