Improved torque estimator for condensed-phase quasicentroid molecular dynamics
George Trenins,
Christopher Haggard,
Stuart C. Althorpe
Abstract:We describe improvements to the quasicentroid molecular dynamics (QCMD) path-integral method, which was developed recently for computing the infrared spectra of condensed-phase systems. The main development is an improved estimator for the intermolecular torque on the quasicentroid. When applied to qTIP4P/F liquid water and ice, the new estimator is found to remove an artificial 25 cm −1 red shift from the libration bands, to increase slightly the intensity of the OH stretch band in the liquid, and to reduce s… Show more
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