Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
Benchmarks for Characterization of Minima, Transition States, and Pathways in Atomic, Molecular, and Condensed Matter Systems
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DOI：
10.1021/ct5008718
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发表时间：
2014-12-01
影响因子：
5.5
通讯作者：
Henkelman, Graeme
中科院分区：
文献类型：
--
作者：
Chill, Samuel T.;Stevenson, Jacob;Henkelman, Graeme
定义了一组基准系统来比较不同的计算方法，用于表征原子、分子和凝聚态系统中的局部极小值、过渡态和路径。几种常用的方法之间的比较。讨论的优点和缺点，以及实现的细节，实现良好的性能是很重要的。所有的基准测试和方法都在一个在线数据库中提供，以便提供实现细节和结果可重现。虽然本文提供了基准测试结果的快照，但在线框架的结构是动态的，并在开发过程中纳入了新的方法和代码。
A set of benchmark systems is defined to compare different computational approaches for characterizing local minima, transition states, and pathways in atomic, molecular, and condensed matter systems. Comparisons between several commonly used methods are presented. The strengths and weaknesses are discussed, as well as implementation details that are important for achieving good performance. All of the benchmarks and methods are provided in an online database to make the implementation details available and the results reproducible. While this paper provides a snapshot of the benchmark results, the online framework is structured to be dynamic and incorporate new methods and codes as they are developed.