Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters,Journal of Computational Chemistry

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Size-guided multi-seed heuristic method for geometry optimization of clusters: Application to benzene clusters
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-05-08 , DOI: 10.1002/jcc.25349
Hiroshi Takeuchi ₁

Affiliation

Since searching for the global minimum on the potential energy surface of a cluster is very difficult, many geometry optimization methods have been proposed, in which initial geometries are randomly generated and subsequently improved with different algorithms. In this study, a size‐guided multi‐seed heuristic method is developed and applied to benzene clusters. It produces initial configurations of the cluster with n molecules from the lowest‐energy configurations of the cluster with n − 1 molecules (seeds). The initial geometries are further optimized with the geometrical perturbations previously used for molecular clusters. These steps are repeated until the size n satisfies a predefined one. The method locates putative global minima of benzene clusters with up to 65 molecules. The performance of the method is discussed using the computational cost, rates to locate the global minima, and energies of initial geometries. © 2018 Wiley Periodicals, Inc.

中文翻译：

用于簇几何优化的大小引导多种子启发式方法：在苯簇中的应用

由于在簇的势能面上寻找全局最小值非常困难，因此提出了许多几何优化方法，其中初始几何是随机生成的，然后用不同的算法进行改进。在这项研究中，开发了一种大小引导的多种子启发式方法并将其应用于苯簇。它从具有 n - 1 个分子（种子）的簇的最低能量构型产生具有 n 个分子的簇的初始构型。初始几何形状通过先前用于分子簇的几何扰动进一步优化。重复这些步骤，直到大小 n 满足预定义的大小。该方法定位最多 65 个分子的苯簇的假定全局最小值。使用计算成本、定位全局最小值的速率和初始几何的能量来讨论该方法的性能。© 2018 Wiley Periodicals, Inc.

更新日期：2018-05-08

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