Classical interaction potentials for diverse materials from ab initio data: a review of potfit
Classical interaction potentials for diverse materials from ab initio data: a review of potfit
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DOI：
10.1088/0965-0393/23/7/074002
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发表时间：
2014-11
影响因子：
1.8
通讯作者：
P. Brommer;A. Kiselev;D. Schopf;P. Beck;J. Roth;H. Trebin
中科院分区：
文献类型：
--
作者：
P. Brommer;A. Kiselev;D. Schopf;P. Beck;J. Roth;H. Trebin
力匹配是利用第一性原理数据进行分子动力学模拟的有效势能生成技术。该方法已在开源代码中实现。在这里，我们对该方法进行了回顾，并描述了代码的主要特性。特别强调的是自最初发布以来添加的特性：由分析函数表示的交互，作为优化方法的差分进化，以及一组极大扩展的交互模型。除了最初存在的对和嵌入原子方法电势之外，potfit现在还可以优化角相关电势、电荷和偶极相互作用以及电子温度相关电势。我们用三个例子系统来证明这些相互作用模型的功能：I型笼形物中的声子、α-氧化铝断裂和激光辐照硅。
Force matching is an established technique to generate effective potentials for molecular dynamics simulations from first-principles data. This method has been implemented in the open source code potfit. Here, we present a review of the method and describe the main features of the code. Particular emphasis is placed on the features added since the initial release: interactions represented by analytical functions, differential evolution as optimization method, and a greatly extended set of interaction models. Beyond the initially present pair and embedded-atom method potentials, potfit can now also optimize angular dependent potentials, charge and dipolar interactions, and electron-temperature-dependent potentials. We demonstrate the functionality of these interaction models using three example systems: phonons in type I clathrates, fracture of α-alumina, and laser-irradiated silicon.