Middle Scheme

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

We develop an efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations, extending the middle scheme from the canonical ensemble to the isobaric–isothermal ensemble.

Efficient algorithms for sampling canonical and isobaric ensembles via molecular dynamics

Conference The 31st Chinese Chemical Society Congress (第31届中国化学会年会) Time and location May 5–8, 2018, Hangzhou, Zhejiang, China Type Awarded poster (优秀墙报奖)

Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamics

We analyze the stationary state distribution and efficiency of the Langevin equation and its variants through real or virtual dynamics, and propose the middle scheme, which enlarges the sampling time step by adjusting the order of the thermostat coupling.