Recent article of Marius Kadek selected as an Editors' Suggestion in Physical Review B

Hylleraas members Marius Kadek, Michal Repisky, and Kenneth Ruud published an article in Physical Review B (PRB) entitled "All-electron fully relativistic Kohn-Sham theory for solids based on the Dirac-Coulomb Hamiltonian and Gaussian-type functions". This paper has been selected by the editors of PRB to be an Editors' Suggestion, that formally lists a small number of PRB papers that the editors and referees find of particular interest, importance, or clarity. Congratulation!

A major challenge in computational solid-state physics is the capability of first-principles theories to treat relativistic effects non-perturbatively 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-component Dirac-Kohn-Sham equation within local Gaussian-type bases is presented. Time-reversal symmetry is exploited in a quaternion algebra-based formalism to significantly reduce the methodological and computational complexity of the approach. The results are demonstrated to be well converged with basis sets developed for molecules.

Marius Kadek, Michal Repisky, and Kenneth Ruud
Phys. Rev. B 99, 205103 (2019)

Published May 3, 2019 9:36 PM - Last modified May 3, 2019 9:36 PM