Accelerating equilibrium isotope effect calculations. I. Stochastic thermodynamic integration with respect to mass
نویسندگان
چکیده
منابع مشابه
Accelerating equilibrium isotope effect calculations: I. Stochastic thermodynamic integration with respect to mass
Accurate path integral Monte Carlo or molecular dynamics calculations of isotope effects have until recently been expensive because of the necessity to reduce three types of errors present in such calculations: statistical errors due to sampling, path integral discretization errors, and thermodynamic integration errors. While the statistical errors can be reduced with virial estimators and path...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4981260