Continuous optimization methods for ground-state searches of spin clusters

Oda A.; Kawakami T.; Kitagawa Y.; Okumura M.; Takahashi O.

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Continuous optimization methods for ground-state searches of spin clusters

机译：自旋簇基态搜索的连续优化方法

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Computational methods were developed for ground-state searches of Heisenberg model spin clusters in which spin sites were represented by classical spin vectors. Simulated annealing, continuous genetic algorithm, and particle swarm optimization methods were applied for solving the problems. Because the results of these calculations were influenced by the settings of optimization parameters, effective parameter settings were also investigated. The results indicated that a continuous genetic algorithm is the most effective method for ground-state searches of Heisenberg model spin clusters, and that a mutation operator plays an important role in this genetic algorithm. These results provide useful information for solving physically or chemically important continuous optimization problems.

机译：开发了用于Heisenberg模型自旋簇基态搜索的计算方法，其中自旋位点由经典自旋向量表示。解决问题的方法是模拟退火，连续遗传算法和粒子群优化方法。由于这些计算的结果受优化参数设置的影响，因此还研究了有效的参数设置。结果表明，连续遗传算法是海森堡模型自旋簇基态搜索的最有效方法，并且突变算子在该遗传算法中起着重要作用。这些结果为解决物理或化学上重要的连续优化问题提供了有用的信息。

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《Polyhedron: The International Journal for Inorganic and Organometallic Chemistry》 |2011年第18期|共6页
作者
Oda A.; Kawakami T.; Kitagawa Y.; Okumura M.; Takahashi O.;
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正文语种 eng
中图分类无机化学;
关键词
Continuous optimization; Genetic algorithm; Ground state; Heisenberg model; Spin cluster;

机译：连续优化遗传算法基态Heisenberg模型自旋簇;

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1. Continuous optimization methods for ground-state searches of spin clusters [J] . Oda A., Kawakami T., Kitagawa Y., Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2011,第18期

机译：自旋簇基态搜索的连续优化方法
2. Prediction of ground-state structures and order-disorder phase transitions in Ⅱ-Ⅲ spinel oxides: A combined cluster-expansion method and first-principles study [J] . Atsuto Seko, Koretaka Yuge, Fumiyasu Oba, Physical review. B, Condensed Matter And Materials Physics . 2006,第18期

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3. SMOOTHING TECHNIQUES OF GLOBAL OPTIMIZATION - DISTANCE SCALING METHOD IN SEARCHES FOR MOST STABLE LENNARD-JONES ATOMIC CLUSTERS [J] . Pillardy J., Piela L. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 1997,第16期

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7. Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study [O] . Seko A, Yuge K, Oba F, 2006

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Continuous optimization methods for ground-state searches of spin clusters

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