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

ORAL

Abstract

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 Cr$_3$ the a Cr 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.

Authors

  • Doron Naveh

    Weizmann Institute of Science, Israel

  • Leeor Kronik

    Weizmann Institute of Science, Israel