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Center for Nonlinear Studies |
A rigorous massively parallel symplectic algorithm for coupled molecular dynamics and spin dynamics was recently implemented into Sandia’s LAMMPS molecular dynamics code.The approach augments the phase space consisting of position and momentum with a classical spin vector for each magnetic atom. A magneto-elastic Hamiltonian allows to account for the coupling between spins and lattice, and to determine the evolution in time of the spins.This couples lattice vibrations and magnetization dynamics within a single framework, which enables the simulation of a broad range of phenomena related to magneto-elasticity, and to study of the influence of the micro-structure on the magnetic properties of functional materials. After presenting the methodology and its implementation in LAMMPS, some of its current capabilities and limitations will be analyzed. Ongoing developments, such as better models accounting for the effects of the spin-orbit coupling and the long-range magnetic dipole-dipole interactions, as well as perspectives and future work will also be discussed.
Host: Danny Perez