Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator

Abstract

We develop parameterized generalized fourth-order decompositions (factorized generalized fourth-order decomposition) to replace the second-order Trotter splitting in imaginary-time path integral molecular dynamics, and optimize the parameters through analysis of the analytically solvable one-dimensional harmonic oscillator. The fourth-order decomposition methods and optimized parameters can be applied to finite-difference-based open-chain and closed-chain PIMD, effectively improving the sampling efficiency and enlarging the accessible systems.

Citation

Wang, Cong, Zhang, Liu, Shao. 2022. “Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator.” Chinese Journal of Chemical Physics 35 (4): 516.

@article{WZL22,
author = {Cong Wang and Zhang and Liu and Shao},
year = {2022},
title = {Generalized fourth-order decompositions of imaginary time path integral: Implications of the harmonic oscillator},
journal = {Chinese Journal of Chemical Physics},
volume = {35},
number = {4},
pages = {516}}