3 papers
cond-mat.mtrl-sci2026
A test drive for exchange-correlation functionals on noncollinear magnets: MnIr, MnGe, NiS, and YMnO
Marie-Therese Huebsch, Martijn Marsman, Jacques K. Desmarais +2
A first-principles description of noncollinear magnets is challenging, and the practical behavior of genuinely noncollinear exchange-correlation approximations is largely untested.…
cond-mat.mtrl-sci2026
Capturing exchange-correlation spin-torque effects with a semilocal functional
Marie-Therese Huebsch, Fabien Tran, Martijn Marsman
We cure the lack of exchange-correlation (XC) spin torque in semilocal XC functionals by treating XC effects in the framework of spin-current-density-functional theory (SCDFT), and…
cond-mat.mtrl-sci2025
NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW
T. Speelman, M. -T. Huebsch, R. W. A. Havenith +2
We present an implementation of spin-orbit coupling (SOC) for the computation of nuclear magnetic resonance (NMR) chemical shielding tensors within linear response theory. Our impl…