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On the relation between the velocity- and position-Verlet integrators
Liyan Ni1,2, Zhonghan Hu1,2
1Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University, Qingdao 266237, People's Republic of China.
Abstract:
The difference and similarity between the velocity- and position-Verlet integrators are discussed from the viewpoint of their Hamiltonian representations for both linear and nonlinear systems. For a harmonic oscillator, the exact Hamiltonians reveal that positional trajectories generated by the two integrators follow an identical second-order differential equation and thus can be matched by adjusting initial conditions. In contrast, the series expansion of the Hamiltonians for the nonlinear discrete dynamics clearly indicates that the two integrators differ fundamentally. These analytical results are confirmed by simple numerical simulations of harmonic and anharmonic oscillators.
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