2 papers
cond-mat.mtrl-sci2025
Equivariant machine learning of Electric Field Gradients -- Predicting the quadrupolar coupling constant in the MAPbI phase transition
Bernhard Schmiedmayer, J. W. Wolffs, Gilles A. de Wijs +3
We present a strategy combining machine learning and first-principles calculations to achieve highly accurate nuclear quadrupolar coupling constant predictions. Our approach employ…
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…