Solves adaptively Kohn-Sham equation for an atom by finite element method.
It is implemented in C++. It requires BLAS and LAPACK.
Examples for H to U atoms are provided.
The details of implemented algorithm were published in two articles:
Z. Romanowski, Adaptive solver of a Kohn-Sham equation for an atom , Modelling and Simulation in Materials Science and Engineering vol. 17, 045001 (2009) , abstract. Z. Romanowski, Application of h-adaptive, high order finite element method to solve radial Schrödinger equation , Molecular Phys开心快活人 1小时前 成为了本站会员
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