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physics.chem-ph2026
Rigorous extension of semilocal collinear functionals to noncollinear DFT using rotations
Konstantin Gaul
In the presence of spin-orbit coupling and in geometrically frustrated materials, a noncollinear treatment the magnetization density is essential. However, in density functional th…
physics.chem-ph2025
Multiply charged uranium monoxide as a versatile probe of fundamental physics
Jonas Stricker, Konstantin Gaul, Paul Fischer +8
Multiply charged actinide molecules provide a unique platform to study fundamental physics and the chemical bond under extreme conditions. Beyond the inherently large relativistic…