Improving the convergence of closed and open path integral molecular dynamics via higher order Trotter factorization schemes.

摘要: Higher order factorization schemes are developed for path integral molecular dynamics in to improve the convergence of estimators physical observables as a function Trotter number. The methods based on Takahashi-Imada and Susuki decompositions Boltzmann operator. introduced averages by using classical forces needed carry out construct posteriori weighting factors standard dynamics. new approaches straightforward implement existing codes no significant overhead. Suzuki higher was also used end-to-end distance estimator open tested various model systems, including an ab initio calculation hydrogen molecule quantum water model. proposed algorithms have potential utility reducing cost calculations bulk systems.