Real-space pseudopotential method for spin-orbit coupling within density functional theory

Doron Naveh, Leeor Kronik, Murilo L. Tiago, James R. Chelikowsky

Research output: Contribution to journalArticlepeer-review

15 Scopus citations


We present a formalism and implementation for real-space calculations that incorporate relativistic effects, including spin-orbit coupling. We demonstrate the validity of the method using the test cases of AuH and the Au2 dimer. The proposed approach differs from nonrelativistic real-space calculations in the addition of nonlocal pseudopotential projectors, which are translated to small rank-1 matrix "stencils" operating on the discretized wave functions. This formalism retains all the usual benefits of the real-space approach, especially with respect to massive parallelization. We expect it to be readily applicable for computational studies of large systems exhibiting spin-orbit coupling effects.

Original languageEnglish
Article number153407
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number15
StatePublished - 25 Oct 2007
Externally publishedYes


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