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摘要翻译：
我们表明，用有限范围替代标准长程BKS对电位可以用于分子动力学模拟。我们研究了两个这样的模型，因为不需要Ewald求和，所以它们可以有效地模拟。我们首先考虑Wolf方法，其中库仑相互作用在截断距离r_c处被截断，使得电荷中性的要求成立。计算了各种静态和动态量，并与使用Ewald求和的模拟结果进行了比较。对于r_c~10埃，我们找到了很好的一致性。当r_c值较低时，长程结构受到影响，并伴随着动力特性的轻微加速。在第二种方法中，库仑相互作用被有效的汤川相互作用取代，两个新的参数由力拟合过程确定。与Wolf方法的趋势相同。然而，为了获得与沃尔夫法相同的静态和动态量的精度，必须使用稍微大一点的截止值。
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英文标题：
《Amorphous silica modeled with truncated and screened Coulomb
interactions: A molecular dynamics simulation study》
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作者：
Antoine Carr\'e, Ludovic Berthier, Juergen Horbach, Simona Ispas,
Walter Kob
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最新提交年份：
2007
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分类信息：
一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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英文摘要：
We show that finite-range alternatives to the standard long-range BKS pair potential for silica might be used in molecular dynamics simulations. We study two such models that can be efficiently simulated since no Ewald summation is required. We first consider the Wolf method, where the Coulomb interactions are truncated at a cutoff distance r_c such that the requirement of charge neutrality holds. Various static and dynamic quantities are computed and compared to results from simulations using Ewald summations. We find very good agreement for r_c ~ 10 Angstroms. For lower values of r_c, the long--range structure is affected which is accompanied by a slight acceleration of dynamic properties. In a second approach, the Coulomb interaction is replaced by an effective Yukawa interaction with two new parameters determined by a force fitting procedure. The same trend as for the Wolf method is seen. However, slightly larger cutoffs have to be used in order to obtain the same accuracy with respect to static and dynamic quantities as for the Wolf method.
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PDF链接：
https://arxiv.org/pdf/707.0319
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