Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes
Knowledge Led Master Code Search for Atomic and Electronic Structures of LaF3 Nanoclusters on Hybrid Rigid Ion–Shell Model–DFT Landscapes
复制标题
混合刚性离子-壳层模型-DFT 景观上 LaF3 纳米团簇原子和电子结构的知识引导主代码搜索
DOI：
10.1021/jp406854j
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发表时间：
2013
影响因子：
3.7
通讯作者：
S. Woodley
中科院分区：
文献类型：
--
作者：
S. Woodley
采用蒙特卡罗全局优化技术，在新开发的软件中实现了（LaF 3）n纳米团簇（n = 1 ~ 6）的稳定和亚稳原子构型.所有的配置进行了改进，使用全电子DFT方法与PBESol交换和相关功能。为了降低计算成本，近似配置最初过滤出使用盆跳跃算法，偏向于寻找全局最小值或所有亚稳态最小值的六个能量景观定义的原子间势内的极化壳模型。在这两种算法中，采用标准的局部优化方法来放松试验随机原子配置，从而最初约束离子的极化，以提高收敛到局部能量最小值。全局优化例程在内部知识主导的主代码（KLMC）中实现。精细结构的电子表征包括计算…
Stable and metastable atomic configurations of stoichiometric (LaF3)n nanoclusters are obtained for n = 1 to 6 using Monte Carlo global optimization techniques implemented in newly developed software. All configurations are refined using an all-electron DFT approach with the PBEsol exchange and correlation functional. To reduce the computational cost, approximate configurations were initially filtered out using a basin hopping algorithm that was biased toward finding either the global minimum or all metastable minima on the six energy landscapes defined by interatomic potentials within a polarizable shell model. In both algorithms, standard local optimization methods are employed to relax trial random atomic configurations whereby the polarization of the ions is initially constrained to improve convergence to local energy minima. The global optimization routines were implemented within the in-house Knowledge Led Master Code (KLMC). Electronic characterization of the refined structures included the calcula...