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説明:

We present a systematic study for numerical atomic basis orbitals ranging from H to Kr, which could be used in large scale O(N) electronic structure calculations based on density-functional theories (DFT). The comprehensive investigation of convergence properties with respect to our primitive basis orbitals provides a practical guideline in an optimum choice of basis sets for each element, which well balances the computational efficiency and accuracy. Moreover, starting from the primitive basis orbitals, a simple and practical method for variationally optimizing basis orbitals is presented based on the force theorem, which enables us to maximize both the computational efficiency and accuracy. The optimized orbitals well reproduce convergent results calculated by a larger number of primitive orbitals. As illustrations of the orbital optimization, we demonstrate two examples: the geometry optimization coupled with the orbital optimization of a C60 molecule and the preorbital optimization for a specific group such as proteins. They clearly show that the optimized orbitals significantly reduce the computational efforts, while keeping a high degree of accuracy, thus indicating that the optimized orbitals are quite suitable for large scale DFT calculations.

権利情報:

• In Copyright
  

キーワード: OpenMX, first-principles calculation, DFT, LCAO, numerical atomic basis, benchmark, molecules, bulks

刊行年月日: 2004-05-28

出版者: American Physical Society (APS)

掲載誌:

• Physical Review B (ISSN: 1550235X) 195113

研究助成金:

原稿種別: 出版者版 (Version of record)

MDR DOI:

公開URL: https://doi.org/10.1103/physrevb.69.195113

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更新時刻: 2024-01-05 22:11:39 +0900

MDRでの公開時刻: 2023-04-28 10:20:28 +0900