Nosé-Hoover thermostat
The Nosé-Hoover thermostat is a method for controlling the temperature in a molecular dynamics simulation. The Nosé-Hoover thermostat "strives" to reproduce the canonical phase-space distribution. It does this by modifying the equations of motion to include a non-Newtonian term in order to maintain the total kinetic energy constant. The modified equation of motion is given by (Ref. 3 Eq. 4)
where is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5)
where is a parameter that has the dimensions of energy(time)2 and determines the time-scale of the temperature fluctuation and is the number of degrees of freedom.
Non-equilibrium
References
- Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics 81 pp. 511-519 (1984)
- Shuichi Nosé "A molecular dynamics method for simulations in the canonical ensemble", Molecular Physics 52 pp. 255-268 (1984)
- William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A 31 pp. 1695 - 1697 (1985)
- D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics 83 pp. 4069-4074 (1985)