SUZUKI_YOSHIDA_WEIGHTS¶
- torch_sim.integrators.md.SUZUKI_YOSHIDA_WEIGHTS = {1: tensor([1.]), 3: tensor([ 0.8290, -0.6580, 0.8290]), 5: tensor([ 0.2967, 0.2967, -0.1869, 0.2967, 0.2967]), 7: tensor([ 0.7845, 0.2356, -1.1777, 1.3152, -1.1777, 0.2356, 0.7845])}¶
Suzuki-Yoshida composition weights for higher-order symplectic integrators.
These coefficients are used to construct high-order operator-splitting schemes (Suzuki-Yoshida compositions) in molecular dynamics and Hamiltonian simulations.
The coefficients define how lower-order symplectic integrators (e.g., leapfrog) can be recursively composed to achieve higher-order accuracy while preserving symplectic structure.
References
M. Suzuki, General Decomposition Theory of Ordered Exponentials, Proc. Japan Acad. 69, 161 (1993).
H. Yoshida, Construction of higher order symplectic integrators, Phys. Lett. A 150, 262-268 (1990).
M. Tuckerman, Statistical Mechanics: Theory and Molecular Simulation, Oxford University Press (2010). Section 4.11