2015年
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- ,
- ,
- 巻
- 17
- 号
- 47
- 開始ページ
- 31427
- 終了ページ
- 31433
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1039/c5cp00934k
- 出版者・発行元
- ROYAL SOC CHEMISTRY
We introduce numerical optimization of multi-site support functions in the linear-scaling DFT code CONQUEST. Multi-site support functions, which are linear combinations of pseudo-atomic orbitals on a target atom and those neighbours within a cutoff, have been recently proposed to reduce the number of support functions to the minimal basis while keeping the accuracy of a large basis [J. Chem. Theory Comput., 2014, 10, 4813]. The coefficients were determined by using the local filter diagonalization (LFD) method [Phys. Rev. B: Condens. Matter Mater. Phys., 2009, 80, 205104]. We analyse the effect of numerical optimization of the coefficients produced by the LFD method. Tests on crystalline silicon, a benzene molecule and hydrated DNA systems show that the optimization improves the accuracy of the multi-site support functions with small cutoffs. It is also confirmed that the optimization guarantees the variational energy minimizations with multi-site support functions.
- リンク情報
- ID情報
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- DOI : 10.1039/c5cp00934k
- ISSN : 1463-9076
- eISSN : 1463-9084
- ORCIDのPut Code : 31834561
- Web of Science ID : WOS:000365410100007