Improving the accuracy of computing chemical potentials in CFCMC simulations
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DOI: 10.1080/00268976.2019.1631497
Abstract: ABSTRACT The CFCMC simulation methodology considers an expanded ensemble to solve the problem of low insertion/deletion acceptance probabilities in open ensembles. It allows for a direct calculation of the chemical potential by binning of the… read more here.
Keywords: fractional molecules; accuracy computing; improving accuracy; boltzmann averages ... See more keywords