改进的通用五点水模型：TIP5P/2018
Improved general-purpose five-point model for water: TIP5P/2018
摘要：
提出了一种新的液态水的五点电势，TIP 5 P/2018，以及使用Nistor等人的分裂电荷平衡（SQE）从液相中的从头算每分子静电势导出其电荷的技术[J. Chem. Phys. 125，094108（2006）]。通过将密度和扩散对温度的依赖性作为目标性质，实现了等温压缩性行为的显著改善以及其他热力学和旋转性质的改善。虽然表现出接近从头计算值的偶极矩，但由于电荷分配程序，TIP 5 P/2018的四极矩太小，导致介电常数高估。
英文摘要：
A new five point potential for liquid water, TIP5P/2018, is presented along with the techniques used to derive its charges from ab initio per-molecule electrostatic potentials in the liquid phase using the split charge equilibration (SQE) of Nistor et al. [J. Chem. Phys. 125, 094108 (2006)]. By taking the density and diffusion dependence on temperature as target properties, significant improvements to the behavior of isothermal compressibility were achieved along with improvements to other thermodynamic and rotational properties. While exhibiting a dipole moment close to ab initio values, TIP5P/2018 suffers from a too small quadrupole moment due to the charge assignment procedure and results in an overestimation of the dielectric constant.
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