A new path integral Monte Carlo variant, stochastic direct estimators, computes large equilibrium isotope effects with zero thermodynamic integration error and improved statistical convergence.
Wolfsberg , author W
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physics.chem-ph 1years
2019 1verdicts
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Accelerating equilibrium isotope effect calculations: II. Stochastic implementation of direct estimators
A new path integral Monte Carlo variant, stochastic direct estimators, computes large equilibrium isotope effects with zero thermodynamic integration error and improved statistical convergence.