We investigate the difference between the velocity Verlet and the Liouville-operator-derived (LOD) algorithms by studying two non-Hamiltonian systems, one dissipative and the other conservative, for which the Jacobian of the transformation can be determined exactly. For the two systems, we demonstrate that (1) the velocity Verlet scheme fails to integrate the former system while the first- and second-order LOD schemes succeed and (2) some first-order LOD fails to integrate the latter system while the velocity Verlet and the other first- and second-order schemes succeed. We have shown that the LOD schemes are stable for the former system by determining the explicit forms of the shadow Hamiltonians which are exactly conserved by the schemes. We have shown that the Jacobian of the velocity Verlet scheme for the former system and that of the first-order LOD scheme for the latter system are always smaller than the exact values, and therefore, the schemes are unstable. The decomposition-order dependence of LOD schemes is also considered.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry