370 citations · 421 across the 3 of their papers we have counts for
3 papers · 1 filter
Reinventing atomistic magnetic simulations with spin-orbit coupling
Dilina Perera, Markus Eisenbach, Don M. Nicholson +2
We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its fou…
Deciphering chemical order/disorder and material properties at the single-atom level
Yongsoo Yang, Chien-Chun Chen, M. C. Scott +13
Correlating 3D arrangements of atoms and defects with material properties and functionality forms the core of several scientific disciplines. Here, we determined the 3D coordinates…
Replica-exchange Wang-Landau sampling: Pushing the limits of Monte Carlo simulations in materials sciences
Dilina Perera, Ying Wai Li, Markus Eisenbach +2
We describe the study of thermodynamics of materials using replica-exchange Wang-Landau (REWL) sampling, a generic framework for massively parallel implementations of the Wang-Land…