Systematically improvable optimized atomic basis sets for {\it ab inito} calculations

摘要

We propose a unique scheme to construct fully optimized atomic basis sets fordensity-functional calculations. The shapes of the radial functions areoptimized by minimizing the {\it spillage} of the wave functions between theatomic orbital calculations and the converged plane wave calculations for dimersystems. The quality of the bases can be systematically improved by increasingthe size of the bases within the same framework. The scheme is easy toimplement and very flexible. We have done extensive tests of this scheme forwide variety of systems. The results show that the obtained atomic basis setsare very satisfactory for both accuracy and transferability.