具有实际尺寸和各向异性的分子Hamaker常数的计算方法
A computational scheme to evaluate Hamaker constants of molecules with practical size and anisotropy
摘要：
我们提出了一个计算方案来评估Hamaker常数，$A$，与实际的大小和各向异性的分子。随着扩散蒙特卡罗（DMC）方法用于计算分子结合曲线以提取常数的可行性的增加，我们讨论了如何处理各向异性的平均以及如何校正由于非加和性而引起的偏差。我们已经开发了一个计算程序，用于处理的各向异性和减少统计误差和偏差的DMC估值，根据可能的验证预测$A$。我们应用该方案的环己硅烷分子，Si $_6$ H $_{12}$，用于“印刷电子”制造，得到$A \sim 105 \pm 2$ [zJ]，是在合理的范围内支持，甚至由其他可能的外推。这里提供的方案将打开一种方法，使用方便的{ \it ab initio}评估，以预测润湿性的材料信息学的形式超过更广泛的分子。
英文摘要：
We propose a computational scheme to evaluate Hamaker constants, $A$, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the non-additivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC valuations, based on possible validations on predicted $A$. We applied the scheme to cyclohexasilane molecule, Si$_6$H$_{12}$, used in 'printed electronics' fabrications, getting $A \sim 105 \pm 2$ [zJ], being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy {\it ab initio} evaluations to predict wettabilities as in the form of materials informatics over broader molecules.
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