Nosé-Hoover thermostat

From SklogWiki
Jump to navigation Jump to search
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.

The Nosé-Hoover thermostat[1] [2] [3] 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.

Problems

The Nosé-Hoover thermostat has problems with ergodicity for small or stiff systems. In order to compensate for this a modification using "chains" has been proposed [4].

Non-equilibrium

A version of the Nosé-Hoover thermostat has been developed for non-equilibrium simulations [5].

References

Related reading