dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations

Published: 01-07-2013| Version 1 | DOI: 10.17632/rt797s2j6f.1
Ondřej Čertík,
John E. Pask,
Jiří Vackář


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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 determine... Title of program: dftatom Catalogue Id: AEPA_v1_0 Nature of problem Solution of the Schrödinger, Dirac, and Kohn-Sham equations of Density Functional Theory for isolated atoms. Versions of this program held in the CPC repository in Mendeley Data AEPA_v1_0; dftatom; 10.1016/j.cpc.2013.02.014