An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations

Abstract

We develop an efficient integrator scheme—the middle scheme—for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations. By adjusting the order of the thermostat and barostat coupling, the scheme allows enlarged sampling time steps in both classical and path integral molecular dynamics.

Citation

Liang, Wang, Wang, Wang, She, Wang, Shao, Liu. 2025. “An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations.” Journal of Chemical Theory and Computation 21 (14): 6394.

@article{LWW25,
author = {Liang and Wang and Wang and Wang and She and Wang and Shao and Liu},
year = {2025},
title = {An efficient integrator scheme for sampling the (quantum) isobaric-isothermal ensemble in (path integral) molecular dynamics simulations},
journal = {Journal of Chemical Theory and Computation},
volume = {21},
pages = {6394}}