Numerical atomic basis orbitals from H to Kr
Numerical atomic basis orbitals from H to Kr
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DOI：
10.1103/physrevb.69.195113
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发表时间：
2004-05-01
影响因子：
3.7
通讯作者：
Kino, H
中科院分区：
文献类型：
--
作者：
Ozaki, T;Kino, H
本文系统地研究了从H到Kr的原子基轨道的数值计算方法，这些方法可用于基于密度泛函理论（DFT）的大尺度O（N）电子结构计算.我们的原始基轨道的收敛性能的全面调查提供了一个实用的指导原则，在基组的最佳选择为每个元素，这很好地平衡了计算效率和精度。此外，从原始基轨道出发，基于力定理，提出了一种简单实用的变分优化基轨道的方法，使计算效率和精度都达到最大化.优化轨道很好地再现了由大量原始轨道计算的收敛结果。作为轨道优化的例证，我们展示了两个例子：一个C（60）分子的几何优化与轨道优化相结合，以及一个特定基团如蛋白质的前轨道优化。它们清楚地表明，优化轨道显着减少了计算工作量，同时保持了很高的精度，从而表明优化轨道是非常适合于大规模DFT计算。
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 C(60) 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.