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

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.

December 2022 · Cong Wang†, Zhang†, Liu*, Shao*