dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations
Ondřej Čertík,
John E. Pask,
Jiří Vackář
Abstract:A robust and general solver for the radial Schrödinger, Dirac, and Kohn-Sham equations is presented. The formulation admits general potentials and meshes: uniform, exponential, or other defined by nodal distribution and derivative functions. For a given mesh type, convergence can be controlled systematically by increasing the number of grid points. Radial integrations are carried out using a combination of asymptotic forms, Runge-Kutta, and implicit Adams methods. Eigenfunctions are determined by a combination… Show more
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