The Nose–Hoover thermostat

We derive equilibrium fluctuation expressions for the linear response of many body systems thermostated by the Nose–Hoover thermostat. We show that in the thermodynamic limit this response is the same as that of the corresponding Gaussian isothermal system. Numerical comparisons for shear flow show however that the Gaussian methods provide a significantly more efficient means of calculating the shear viscosity coefficient.

[1]  S. Nosé.  A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[2]  K. Kawasaki,et al.  Nonlinear Effects in the Shear Viscosity of Critical Mixtures , 1967 .

[3]  Gary P. Morriss,et al.  Nonlinear-response theory for steady planar Couette flow , 1984 .

[4]  Denis J. Evans,et al.  Equilibrium time correlation functions under gaussian isothermal dynamics , 1984 .

[5]  L. V. Woodcock.  Isothermal molecular dynamics calculations for liquid salts , 1971 .

[6]  G. Morriss,et al.  Isothermal response theory , 1985 .

[7]  Denis J. Evans,et al.  Comment on ‘‘Extensions of the molecular dynamics simulation method. II. Isothermal systems’’ , 1984 .

[8]  Denis J. Evans,et al.  Flows Far From Equilibrium Via Molecular Dynamics , 1986 .

[9]  William G. Hoover,et al.  High-strain-rate plastic flow studied via nonequilibrium molecular dynamics , 1982 .

[10]  S. Nosé.  A molecular dynamics method for simulations in the canonical ensemble , 1984 .

[11]  H. C. Andersen.  Molecular dynamics simulations at constant pressure and/or temperature , 1980 .

[12]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[13]  H. Berendsen,et al.  Molecular dynamics with coupling to an external bath , 1984 .

[14]  J. Haile,et al.  Extensions of the molecular dynamics simulation method. II. Isothermal systems , 1983 .

[15]  Denis J. Evans,et al.  Computer ‘‘experiment’’ for nonlinear thermodynamics of Couette flow , 1983 .

[16]  R. Kubo.  Statistical-Mechanical Theory of Irreversible Processes : I. General Theory and Simple Applications to Magnetic and Conduction Problems , 1957 .