Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
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DOI：
10.1088/0953-8984/20/29/294206
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发表时间：
2008-06
期刊：
影响因子：
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通讯作者：
A. S. Torralba;M. Todorović;V. Brázdová;R. Choudhury;T. Miyazaki;M. Gillan;D. Bowler
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文献类型：
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作者：
A. S. Torralba;M. Todorović;V. Brázdová;R. Choudhury;T. Miyazaki;M. Gillan;D. Bowler
伪原子轨道（PAO）作为线性缩放CONQUEST代码的基函数的实施的各个方面。分配一个大的PAO一个较小的空间的支持函数的初步结果是令人鼓舞的，和一个重要的相关证明的必要的对称性的支持函数。还给出了PAO的生成和集成方案的细节。
Various aspects of the implementation of pseudo-atomic orbitals (PAOs) as basis functions for the linear scaling CONQUEST code are presented. Preliminary results for the assignment of a large set of PAOs to a smaller space of support functions are encouraging, and an important related proof on the necessary symmetry of the support functions is shown. Details of the generation and integration schemes for the PAOs are also given.