Global exploration of the energy landscape of solids on the ab initio level.
Global exploration of the energy landscape of solids on the ab initio level.
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DOI：
10.1039/b709943f
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发表时间：
2007-11
期刊：
影响因子：
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通讯作者：
Klaus Doll;J. C. Schön;Martin Jansen
中科院分区：
文献类型：
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作者：
Klaus Doll;J. C. Schön;Martin Jansen
预测化学系统中可以出现的晶体修饰需要对其能量景观进行全球探索。由于涉及大量的计算工作量，在过去，这种寻找足够稳定的最小值的方法是采用各种经验势和成本函数，然后在从头开始的水平上进行局部优化。然而，这带来了忽视重要修改的风险，这些修改不能使用经验势准确建模。为了克服这一关键限制，我们开发了一种在结构预测的全局优化阶段使用从头算能量函数的方法。作为一个例子，我们在从头开始的水平上对liff的景观进行了全面的探索，并表明在搜索过程中发现了相关的晶体修饰。
Predicting which crystalline modifications can be present in a chemical system requires the global exploration of its energy landscape. Due to the large computational effort involved, in the past this search for sufficiently stable minima has been performed employing a variety of empirical potentials and cost functions followed by a local optimization on the ab initio level. However, this entails the risk of overlooking important modifications that are not modeled accurately using empirical potentials. In order to overcome this critical limitation, we develop an approach to employ ab initio energy functions during the global optimization phase of the structure prediction. As an example, we perform a global exploration of the landscape of LiF on the ab initio level and show that the relevant crystalline modifications are found during the search.