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20002007
most citedHybrid path integral Monte Carlo simulation of rigid diatomic molecules: effect of quantized rotations on the selectivity of hydrogen isotopes in carbon nanotubes

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cond-mat.stat-mech2007★ 2 cited

Hybrid path integral Monte Carlo simulation of rigid diatomic molecules: effect of quantized rotations on the selectivity of hydrogen isotopes in carbon nanotubes

G. Garberoglio, J. K. Johnson

We present a multiple time step algorithm for hybrid path integral Monte Carlo simulations involving rigid linear rotors. We show how to calculate the quantum torques needed in the…