Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods
Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods
复制标题
适用于周期性局部相关方法的对称性自适应局部 Wannier 函数
DOI：
10.1007/s00214-006-0119-z
复制
发表时间：
2006
影响因子：
1.7
通讯作者：
C. Pisani
中科院分区：
文献类型：
--
作者：
S. Casassa;C. Zicovich;C. Pisani
给出了一组局部化Wannier函数的后验对称化方案，并举例说明。该方法已在周期码晶体中用LCAO方法实现，结果表明它们在周期局部相关方法的计算实现中是有用的。得到的函数具有非常精确的对称性对应，而不会显著损失原始的局部化性质。
A scheme for the a posteriori symmetrization of a set of localized Wannier functions is presented and illustrated with some examples. The method has been implemented in the periodic code CRYSTAL using the LCAO approach and it is shown that they can be useful in the computational implementation of periodic local correlation methods. The resulting functions feature very accurate symmetry correspondences without a significant loss of the original localization properties.