Yang Xiaoli, Cai Wensheng, Shao Xueguang
Department of Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
J Comput Chem. 2007 Jun;28(8):1427-33. doi: 10.1002/jcc.20668.
A variation of the previous dynamic lattice searching (DLS) method, named as DLS with constructed core (DLSc), was proposed for structural optimization of Lennard-Jones (LJ) clusters. In the new method, the starting random structure is generated with an icosahedron or a decahedron as a core. For a cluster with n shells, the atoms in the inner n - 2 shells are set as a fixed core, and the remaining atoms in the outer 2 shells are optimized by DLS. With applications of DLSc to optimization of LJ100-200 and LJ660-670, it was found that all the putative global minima can be obtained by using the DLSc method, and the method was proved to be high efficient compared with the previous DLS, because the searching space is reduced by the use of the fixed core. However, although DLSc is still an unbiased approach for smaller LJ clusters, it turned out to be biased for large ones. Further works are still needed to make it to be a more general method for cluster optimization problem.
为了对 Lennard-Jones（LJ）团簇进行结构优化，提出了一种先前动态晶格搜索（DLS）方法的变体，称为带构造核心的 DLS（DLSc）。在新方法中，以二十面体或十面体为核心生成起始随机结构。对于具有 n 个壳层的团簇，将内部 n - 2 个壳层中的原子设置为固定核心，通过 DLS 对外部 2 个壳层中的其余原子进行优化。通过将 DLSc 应用于 LJ100 - 200 和 LJ660 - 670 的优化发现，使用 DLSc 方法可以获得所有假定的全局最小值，并且与先前的 DLS 相比，该方法被证明是高效的，因为使用固定核心减少了搜索空间。然而，尽管 DLSc 对于较小的 LJ 团簇仍然是一种无偏方法，但对于较大的团簇却被证明是有偏的。仍需要进一步的工作使其成为一种更通用的团簇优化问题方法。
