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

Abstract

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.

References in corpus (4)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• Systematic generation of finite-range atomic basis sets for linear-scaling calculations

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