Adaptive Green-Kubo estimates of transport coefficients from molecular dynamics based on robust error analysis
RE Jones, KK Mandadapu - The Journal of chemical physics, 2012 - pubs.aip.org
We present a rigorous Green-Kubo methodology for calculating transport coefficients based
on on-the-fly estimates of:(a) statistical stationarity of the relevant process, and (b) error in
the resulting coefficient. The methodology uses time samples efficiently across an ensemble
of parallel replicas to yield accurate estimates, which is particularly useful for estimating the
thermal conductivity of semi-conductors near their Debye temperatures where the
characteristic decay times of the heat flux correlation functions are large. Employing and …
on on-the-fly estimates of:(a) statistical stationarity of the relevant process, and (b) error in
the resulting coefficient. The methodology uses time samples efficiently across an ensemble
of parallel replicas to yield accurate estimates, which is particularly useful for estimating the
thermal conductivity of semi-conductors near their Debye temperatures where the
characteristic decay times of the heat flux correlation functions are large. Employing and …
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