UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input
UNCLE: a code for constructing cluster expansions for arbitrary lattices with minimal user-input
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DOI：
10.1088/0965-0393/17/5/055003
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发表时间：
2009-07-01
影响因子：
1.8
通讯作者：
Mueller, S.
中科院分区：
文献类型：
--
作者：
Lerch, D.;Wieckhorst, O.;Mueller, S.
我们提出了一个新的实现集群扩展形式主义。新的代码，UNIQUITY CLuster Expansion（UNCLE），巩固了方法学的最新进展，并利用了形式主义本身的一个新发展。作为一个核心目标，该软件包减少了用户干预的需要，自动化的方法，以减少人为错误和判断。该软件包扩展了标准的集群扩展形式主义，更复杂的情况下，三元化合物，以及表面，包括吸附和不等价的网站。
We present a new implementation of the cluster expansion formalism. The new code, UNiversal CLuster Expansion (UNCLE), consolidates recent advances in the methodology and leverages one new development in the formalism itself. As a core goal, the package reduces the need for user intervention, automating the method to reduce human error and judgment. The package extends standard cluster expansion formalism to the more complicated cases of ternary compounds, as well as surfaces, including adsorption and inequivalent sites.