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cond-mat.mtrl-sci2026
Machine-learning interatomic potentials achieving CCSD(T) accuracy for systems with extended covalent networks and van der Waals interactions
Yuji Ikeda, Axel Forslund, Pranav Kumar +4
Machine-learning interatomic potentials (MLIPs) enable large-scale atomistic simulations at moderate computational cost while retaining ab initio accuracy. MLIPs trained on coupled…
cond-mat.mtrl-sci2024
The spin-phonon relaxation mechanism of single-molecule magnets in the presence of strong exchange coupling
Sourav Mondal, Julia Netz, David Hunger +5
Magnetic relaxation in coordination compounds is largely dominated by the interaction of the spin with phonons. Large zero-field splitting and exchange coupling values have been em…