Relativistic density functional theory in the full potential linear muffin tin orbital method

Abstract

In this write-up, we have outlined the general methodology for treating relativity in the FP-LMTO method. The Schrodinger equation is insufficient for describing the physics of heavy elements because it leaves out any relativistic effects. Therefore DFT based on the Schrodinger equation is not sufficient for studying heavy materials. It is, however, possible to incorporate all of the effects of relativity in DFT if starting with a reformulation of the Hohenberg-Kohn theorem that proceeds from the Dirac equation, rather than the Schrodinger equation. The corresponding theorem in relativistic density functional theory (RDFT) shows that the ground-state density of the system is a functional of not only the charge density as in Schrodinger-based DFT, but also of the current density. This leads to a more elaborate procedure in practice when solving the Dirac-Kohn-Sham equations, the relativistic analogs of the Kohn-Sham equations.