Thermostat Algorithms on Cong Wanghttps://frankcongwang.github.io/tags/thermostat-algorithms/Recent content in Thermostat Algorithms on Cong WangHugo -- 0.147.2enFri, 01 Aug 2025 00:00:00 +0000An efficient integrator scheme for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulationshttps://frankcongwang.github.io/papers/paper4/Fri, 01 Aug 2025 00:00:00 +0000https://frankcongwang.github.io/papers/paper4/We develop an efficient integrator scheme—the middle scheme—for sampling the (quantum) isobaric–isothermal ensemble in (path integral) molecular dynamics simulations.Efficient algorithms for sampling canonical and isobaric ensembles via molecular dynamicshttps://frankcongwang.github.io/presentations/presentation4/Sat, 05 May 2018 00:00:00 +0000https://frankcongwang.github.io/presentations/presentation4/Awarded poster at the 31st Chinese Chemical Society Congress, Hangzhou, May 5–8, 2018.Stationary state distribution and efficiency analysis of the Langevin equation via real or virtual dynamicshttps://frankcongwang.github.io/papers/paper6/Wed, 01 Nov 2017 00:00:00 +0000https://frankcongwang.github.io/papers/paper6/We analyze the stationary state distribution and sampling efficiency of the Langevin equation and its variants via real or virtual dynamics, introducing the middle scheme thermostat.