The explicit symplectic difference schemes are considered for the numerical solution of molecular dynamics problems described by systems with separable Hamiltonians. A general method for finding symplectic schemes of high order of accuracy using parametric Gröbner bases, resultants, permutations of variables, and optimization techniques is proposed. The implementation of the method is described by the example of four-stage partitioned Runge–Kutta (PRK) schemes of the Forest–Ruth and Yoshida families. 97 new PRK schemes of Forest–Ruth family have been obtained. The error functionals for five new schemes FR47, FR50, FR51, FR52, and FR59 are smaller by more than two orders of magnitude than in the case of the fourth-order schemes, which were obtained previously in the explicit form in this family. In the family of Yoshida schemes, 115 new schemes have been found. Verification of the schemes was carried out on the Kepler's problem, which has the exact solution. Calculations of this task performed at large time steps showed that the FR50 scheme significantly exceeds in terms of accuracy the four-stage Forest–Ruth schemes known in the literature, the Verlet scheme, schemes from the Yoshida family Y7, Y95, Y110, and a six-stage fourth-order scheme.
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