Scalmani

Rigorous extension of semilocal collinear functionals to noncollinear DFT using $SU(2)$ rotations

arXiv:2605.31203v1 Announce Type: new Abstract: In the presence of spin-orbit coupling and in geometrically frustrated materials, a noncollinear treatment the magnetization density is essential. However, in density functional theory most exchange--correlation functional approximations were originally developed for locally collinear magnetization. Many practical approaches to noncollinear DFT have emerged over the past decade.