用于{ \it ab inito}计算的可系统改进的优化原子基组
Systematically improvable optimized atomic basis sets for {\it ab inito} calculations
摘要：
我们提出了一个独特的计划，以构建完全优化的原子基组的密度泛函计算。径向函数的形状通过最小化二聚体系统的原子轨道计算和会聚平面波计算之间的波函数的{ \it溢出}来优化。通过在相同框架内增加底座的尺寸，可以系统地改善底座的质量。该方案易于实现，非常灵活。我们已经做了广泛的测试，这种方案的各种系统。结果表明，所得到的原子基组在精度和可移植性方面都是令人满意的。
英文摘要：
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic orbital calculations and the converged plane wave calculations for dimer systems. The quality of the bases can be systematically improved by increasing the size of the bases within the same framework. The scheme is easy to implement and very flexible. We have done extensive tests of this scheme for wide variety of systems. The results show that the obtained atomic basis sets are very satisfactory for both accuracy and transferability.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
