2 papers
physics.chem-ph2025
Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
Xiaoyu Zhang, Tai Wang, Yi Qin Gao +1
We recently proposed a scheme to generalize collinear functionals to the noncollinear regime, termed the multicollinear approach. The resulting noncollinear functionals preserve sp…
cond-mat.mtrl-sci2025
Operator Formalism for Noncollinear Functionals in Multicollinear Approach
Xiaoyu Zhang, Taoni Bao
Accurate modeling of spin-orbit coupling and noncollinear magnetism requires noncollinear density functionals within the two-component generalized Kohn-Sham (GKS) framework, yet co…