期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 20, 期 29, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/20/29/294206
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资金
- Engineering and Physical Sciences Research Council [GR/R45680/01] Funding Source: researchfish
- Medical Research Council [qA137861b] Funding Source: researchfish
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.
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