Quantum effects in liquid water from an ab initio-based polarizable force field.

摘要: The importance of quantum effects as well the accuracy ab initio-based polarizable TTM2.1-F force field in describing liquid water are quantitatively assessed by a detailed analysis temperature dependence several thermodynamic and dynamical properties computed using path-integral molecular dynamics centroid methods. results show that not negligible even at relatively high temperatures, their inclusion simulations with model is necessary to achieve more accurate description properties. Comparison reported literature for empirical, nonpolarizable fields demonstrates nuclear quantization on dielectric constant dependent part how electronic polarization described underlying model, while comparison other shows provides an overall li...