SPILADY: A parallel CPU and GPU code for spin–lattice magnetic molecular dynamics simulations

Published: 01-10-2016| Version 1 | DOI: 10.17632/nczhmksz4w.1
Pui-Wai Ma,
S.L. Dudarev,
C.H. Woo


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Spin–lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins). Spin–lattice dynamics simulates the collective time evolution of spins and atoms, taking into account the effect of non-collinear magnetism on interatomic forces. Applications of the method include atomistic models for defects, dislocat... Title of program: SPILADY, version 1.0 Catalogue Id: AFAN_v1_0 Nature of problem Excitation of magnetic degrees of freedom affects a broad range of properties of magnetic materials, including their equilibrium crystal structure and response to mechanical deformation. Existing atomistic simulation methods, for example molecular dynamics, do not treat magnetic degrees of freedom and do not describe the effect of magnetism on interatomic forces. This is addressed by the spin-lattice dynamics approach. The integration algorithm satisfies the requirement of phase volume conservat ... Versions of this program held in the CPC repository in Mendeley Data AFAN_v1_0; SPILADY, version 1.0; 10.1016/j.cpc.2016.05.017