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physics.atom-ph2023★ 12 cited
High-order finite element method for atomic structure calculations
Ondřej Čertík, John E. Pask, Isuru Fernando +5
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation acc…
physics.atom-ph2012★ 36 cited
dftatom: A robust and general Schrödinger and Dirac solver for atomic structure calculations
Ondřej Čertík, John E. Pask, Jiří Vackář
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…
physics.atom-ph2007★ 2 cited
Numerical solution of the radial Dirac equation in pseudopotential construction
Ondrej Certik
In the present work we study numerical solution of the radial Dirac equation in a specific case - ab-initio pseudopotential generating process - which is needed within the electron…