Real-space pseudopotential method for noncollinear magnetism within density functional theory

We present a real-space pseudopotential method for first principles calculations of noncollinear magnetic phenomena within density functional theory. We demonstrate the validity of the method using the test cases of the Cr3 cluster and the Cr(3×3)R30∘ monolayer. The approach retains all the typical benefits of the real-space approach, notably massive parallelization. It can be employed with arbitrary boundary conditions and can be combined with the computation of pseudopotential-based spin-orbit coupling effects.