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

A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics

(2017) Zhijun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

A simple and accurate algorithm for path integral molecular dynamics with the Langevin thermostat

(2016) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

(2016) Jian Liu et al.   JOURNAL OF CHEMICAL PHYSICS

The computation of averages from equilibrium and nonequilibrium Langevin molecular dynamics

(2015) Benedict Leimkuhler et al.   IMA JOURNAL OF NUMERICAL ANALYSIS

High order three part split symplectic integrators: Efficient techniques for the long time simulation of the disordered discrete nonlinear Schrödinger equation

(2014) Ch. Skokos et al.   PHYSICS LETTERS A

Robust and efficient configurational molecular sampling via Langevin dynamics

(2013) Benedict Leimkuhler et al.   JOURNAL OF CHEMICAL PHYSICS

A simple and effective Verlet-type algorithm for simulating Langevin dynamics

(2013) Niels Grønbech-Jensen et al.   MOLECULAR PHYSICS

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Long-Run Accuracy of Variational Integrators in the Stochastic Context

(2010) Nawaf Bou-Rabee et al.   SIAM JOURNAL ON NUMERICAL ANALYSIS