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

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

Efficient molecular dynamics using geodesic integration and solvent–solute splitting

(2016) Benedict Leimkuhler et al.   PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

New Langevin and gradient thermostats for rigid body dynamics

(2015) R. L. Davidchack et al.   JOURNAL OF CHEMICAL PHYSICS

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

Decomposition-order effects of time integrator on ensemble averages for the Nosé-Hoover thermostat

(2013) Satoru G. Itoh et al.   JOURNAL OF CHEMICAL PHYSICS

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

Stochastic, resonance-free multiple time-step algorithm for molecular dynamics with very large time steps

(2013) Ben Leimkuhler et al.   MOLECULAR PHYSICS

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Overcoming the Barrier on Time Step Size in Multiscale Molecular Dynamics Simulation of Molecular Liquids

(2011) Igor P. Omelyan et al.   Journal of Chemical Theory and Computation

A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies

(2011) Taisuke Hasegawa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Efficient stochastic thermostatting of path integral molecular dynamics

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

A Gentle Stochastic Thermostat for Molecular Dynamics

(2009) Ben Leimkuhler et al.   JOURNAL OF STATISTICAL PHYSICS