Reduced variance analysis of molecular dynamics simulations by linear combination of estimators.

  title={Reduced variance analysis of molecular dynamics simulations by linear combination of estimators.},
  author={Samuel W. Coles and Etienne Mangaud and Daan Frenkel and Benjamin Rotenberg},
  journal={The Journal of chemical physics},
  volume={154 19},
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions, or local transport properties from molecular simulations, we show that the variance can be further reduced by considering optimal linear combinations of such estimators. This control variates approach, well known in statistics and already used in other branches of computational physics, has been comparatively much less exploited in molecular… 
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