Efficient sampling of atomic configurational spaces.

  title={Efficient sampling of atomic configurational spaces.},
  author={L{\'i}via B. P{\'a}rtay and Albert P Bart{\'o}k and G{\'a}bor Cs{\'a}nyi},
  journal={The journal of physical chemistry. B},
  volume={114 32},
We describe a method to explore the configurational phase space of chemical systems. It is based on the nested sampling algorithm recently proposed by Skilling (AIP Conf. Proc. 2004, 395; J. Bayesian Anal. 2006, 1, 833) and allows us to explore the entire potential energy surface (PES) efficiently in an unbiased way. The algorithm has two parameters which directly control the trade-off between the resolution with which the space is explored and the computational cost. We demonstrate the use of… CONTINUE READING

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Bayesian inference and maximum entropy methods in science and engineering

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