32 citations
8 papers
Bit-Reversible Version of Milne's Fourth-Order Time-Reversible Integrator for Molecular Dynamics
William Graham Hoover, Carol Griswold Hoover
We point out that two of Milne's fourth-order integrators are well-suited to bit-reversible simulations. The fourth-order method improves on the accuracy of Levesque and Verlet's a…
Singly-Thermostated Ergodicity in Gibbs' Canonical Ensemble and the 2016 Ian Snook Prize Award
William Graham Hoover, Carol Griswold Hoover
The 2016 Snook Prize has been awarded to Diego Tapias, Alessandro Bravetti, and David Sanders for their paper -- Ergodicity of One-Dimensional Systems Coupled to the Logistic Therm…
Ergodicity of a Time-Reversibly Thermostated Harmonic Oscillator and the 2014 Ian Snook Prize
William Graham Hoover, Carol Griswold Hoover
Shuichi Nosé opened up a new world of atomistic simulation in 1984. He formulated a Hamiltonian tailored to generate Gibbs' canonical distribution dynamically. This clever idea bri…
Bayesian Benchmark Dose Analysis
Qijun Fang, Walter W. Piegorsch, Katherine Y. Barnes
An important objective in environmental risk assessment is estimation of minimum exposure levels, called Benchmark Doses (BMDs) that induce a pre-specified Benchmark Response (BMR)…
What is liquid? Lyapunov instability reveals symmetry-breaking irreversibilities hidden within Hamilton's many-body equations of motion
Wm. G. Hoover, C. G. Hoover
Typical Hamiltonian liquids display exponential "Lyapunov instability", also called "sensitive dependence on initial conditions". Although Hamilton's equations are thoroughly time-…
Time-Symmetry Breaking in Hamiltonian Mechanics
Wm. G. Hoover, Carol G. Hoover
Hamiltonian trajectories are strictly time-reversible. Any time series of Hamiltonian coordinates {q} satisfying Hamilton's motion equations will likewise satisfy them when played…