NDLI: Improving the accuracy of computing chemical potentials in CFCMC simulations

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Improving the accuracy of computing chemical potentials in CFCMC simulations

Content Provider	Scilit
Author	Rahbari, A. Hens, R. Dubbeldam, D. Vlugt, T. J. H.
Copyright Year	2019
Description	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 coupling parameter λ and using the probabilities $p(λ=0) andp(λ=1), which require extrapolation. Here, we show that this extrapolation leads to systematic errors when the distributionp(λ) is steep. We propose an alternative binning scheme which improves the accuracy of computed chemical potentials. We also investigate the use of multiple fractional molecules needed in simulations of multiple components, and show that these fractional molecules are very weakly correlated and that calculations of chemical potentials are not affected. The statistics of Boltzmann averages in systems with multiple fractional molecules is shown to be poor. Good agreement is found between CFCMC averages (uncorrected for the bias) and Boltzmann averages when the number of fractional molecules is less than 1% of the total number of all molecules. We found that, in dense systems, biased averages have a smaller uncertainty compared to Boltzmann averages. GRAPHICAL ABSTRACT$
Related Links	https://www.tandfonline.com/doi/pdf/10.1080/00268976.2019.1631497?needAccess=true
Ending Page	3508
Page Count	16
Starting Page	3493
ISSN	00268976
e-ISSN	13623028
DOI	10.1080/00268976.2019.1631497
Journal	Molecular Physics
Issue Number	23-24
Volume Number	117
Language	English
Publisher	Informa UK Limited
Publisher Date	2019-12-17
Access Restriction	Open
Subject Keyword	Journal: Molecular Physics Atomic, Molecular and Chemical Physics Molecular Simulation Chemical Potentials Continuous Fractional Component Monte Carlo Expanded Ensembles
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Physical and Theoretical Chemistry Biophysics Condensed Matter Physics

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1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
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3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
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