CALYPSO: A method for crystal structure prediction
CALYPSO: A method for crystal structure prediction
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CALYPSO：一种晶体结构预测方法
DOI：
10.1016/j.cpc.2012.05.008
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发表时间：
2012-10-01
影响因子：
6.3
通讯作者：
Ma, Yanming
中科院分区：
文献类型：
--
作者：
Wang, Yanchao;Lv, Jian;Ma, Yanming
我们已经开发了一个软件包CALYPSO（通过粒子群优化的晶体结构分析），以预测给定的化学成分和外部条件下材料的能量稳定/稳定的晶体结构（例如压力）。 CALYPSO方法基于几种主要技术（例如，粒子 - 干扰优化算法，对结构产生的对称约束，消除相似结构的键表征矩阵，每代的部分随机结构，增强结构多样性和惩罚功能等）全球结构最小化从头开始。所有这些技术都被证明对全球稳定结构的预测至关重要。我们已将这些技术实施到Calypso代码中。对许多已知和未知系统的代码测试显示出高效率，并且这种Calypso方法的非常成功的速率[Y. Wang，J。LV，L。Zhu，Y。Ma，物理。 Rev. B 82（2010）094116] [29]。在本文中，我们重点介绍了Calypso代码的实施及其为什么起作用的描述。 （c）2012 Elsevier B.V.保留所有权利。
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materials at given chemical compositions and external conditions (e.g., pressure). The CALYPSO method is based on several major techniques (e.g. particle-swarm optimization algorithm, symmetry constraints on structural generation, bond characterization matrix on elimination of similar structures, partial random structures per generation on enhancing structural diversity, and penalty function, etc.) for global structural minimization from scratch. All of these techniques have been demonstrated to be critical to the prediction of global stable structure. We have implemented these techniques into the CALYPSO code. Testing of the code on many known and unknown systems shows high efficiency and the highly successful rate of this CALYPSO method [Y. Wang, J. Lv, L. Zhu, Y. Ma, Phys. Rev. B 82 (2010) 094116] [29]. In this paper, we focus on descriptions of the implementation of CALYPSO code and why it works. (C) 2012 Elsevier B.V. All rights reserved.