A polarizable version of the rigid seven-site (TIP7P) water model with the atom-bond electronegativity equalization method (ABEEM) is proposed. The model uses direct polarization, where an isolated water monomer in the equilibrium geometry is assumed as a reference state and the polarization of the monomer arises from interacting with other molecules as a perturbation of the reference state. The charge on each site of the monomer splits into reference charge and perturbation charge. The perturbation charge arises only because of other reference charges. The interaction of the perturbation charge with other perturbation charges is replaced using polarization scaling to enhance the interaction of perturbation charge with the reference charges of the sites from other molecules. The perturbation charges are updated by evaluating explicit expressions once. This direct polarization is time-reversible because the charge update is independent of the charges in previous simulation steps. A Slater-type damping function moderates the short-range electrostatics to treat charge diffusion. The Ewald method corrects the long-range electrostatics both in the nuclei movement and in electronegativity equalization to diminish the size effect. The water model is parameterized by fitting the ab initio results of water clusters and the experimental results of water monomers and thermodynamic properties for liquid water. Owing to polarizability, the model performs better than the TIP7P model in terms of vaporization enthalpy, isothermal compressibility, and shear viscosity of the liquid phase. It performs better at the melting point of ice but slightly worse under critical conditions than the TIP7P model. Direct polarization has a low time complexity of O(N) and is a good choice for ABEEM to improve its computational efficiency.

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具有ABEEM评估的带扰动电荷的极化TIP7P水模型

提出了使用原子键电负性均衡方法（ABEEM）的刚性七中心（TIP7P）水模型的可极化版本。该模型使用直接极化，其中将处于平衡几何形状的孤立水单体假定为参考状态，而单体的极化则是由于与其他分子的相互作用而引起的，因此对参考状态产生了干扰。单体每个位点上的电荷分为参考电荷和微扰电荷。扰动费用仅因其他参考费用而产生。使用极化定标代替了扰动电荷与其他扰动电荷的相互作用，以增强扰动电荷与来自其他分子的位点的参考电荷的相互作用。通过评估一次显式表达式来更新扰动电荷。这种直接极化是时间可逆的，因为电荷更新与先前仿真步骤中的电荷无关。Slater型阻尼功能可缓和短距离静电，以处理电荷扩散。Ewald方法校正了原子核运动和电负性均衡中的远距离静电，以减小尺寸效应。通过拟合水团的从头算结果和水单体的实验结果以及液态水的热力学性质，对水模型进行参数化。由于极化性，该模型在汽化焓，等温压缩性和液相剪切粘度方面比TIP7P模型表现更好。与TIP7P模型相比，它在冰的熔点下性能更好，但在临界条件下性能稍差。直接极化具有O（N）的低时间复杂度，是ABEEM提高其计算效率的不错选择。