Abstract
In this paper, we introduce a highly accurate and efficient numerical solver for the radial Kohn–Sham equation. The equation is discretised using an up to 10th order finite element method, with its performance further improved by incorporating a parameter-free moving mesh technique. This approach greatly reduces the number of elements required to achieve the desired precision. In practice, the mesh redistribution involves no more than three steps, ensuring the algorithm remains computationally efficient. Remarkably, with a maximum of 13 elements, we successfully reproduce the NIST database results for elements with atomic numbers ranging from 1 to 92.
Published Version
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