All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions

  title={All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions},
  author={Marius Kadek and Michal Repisk{\'y} and Kenneth Ruud},
  journal={Physical Review B},
A major challenge in computational solid-state physics is the capability of first-principles theories to treat relativistic effects nonperturbatively when modeling material properties driven by atomic-core regions or the spin-orbit interaction. Such a relativistic approach is mandatory for heavy-element containing materials that often exhibit nontrivial topological properties. Here, the first formulation and implementation of a relativistic full-potential theory for solids solving the four… 

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