Editing Nosé-Hoover thermostat
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
| Latest revision | Your text | ||
| Line 1: | Line 1: | ||
The '''Nosé-Hoover thermostat''' | {{Stub-general}} | ||
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 Nosé-Hoover | |||
The modified equation of motion is given by (Ref. 3 Eq. 4) | The modified equation of motion is given by (Ref. 3 Eq. 4) | ||
| Line 9: | Line 8: | ||
where <math>\zeta</math> is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5) | where <math>\zeta</math> is the thermodynamic friction coefficient, given by (Ref. 3 Eq. 5) | ||
:<math>\frac{{\mathrm {d}}\zeta(t)}{{\mathrm {d}t}} = \frac{1}{Q} | :<math>\frac{{\mathrm {d}}\zeta(t)}{{\mathrm {d}t}} = \frac{1}{Q} \sum m {\mathbf{v}}(t)^2 - (X+1)k_BT</math> | ||
where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom. | where <math>Q</math> is a parameter that has the dimensions of energy<math>\times</math>(time)<sup>2</sup> and determines the time-scale of the temperature fluctuation and <math>X</math> is the number of degrees of freedom. | ||
==Non-equilibrium== | ==Non-equilibrium== | ||
#[http://dx.doi.org/10.1063/1.2829869 Ben Leimkuhler, Frédéric Legoll and Emad Noorizadeh "A temperature control technique for nonequilibrium molecular simulation", Journal of Chemical Physics '''128''' 074105 (2008)] | |||
==References== | ==References== | ||
#[http://dx.doi.org/10.1063/1.447334 Shuichi Nosé "A unified formulation of the constant temperature molecular dynamics methods" , Journal of Chemical Physics '''81''' pp. 511-519 (1984)] | |||
''' | #[http://dx.doi.org/10.1080/00268978400101201 Shuichi Nosé "A molecular dynamics method for simulations in the canonical ensemble", Molecular Physics '''52''' pp. 255-268 (1984)] | ||
#[http://dx.doi.org/10.1103/PhysRevA.31.1695 William G. Hoover "Canonical dynamics: Equilibrium phase-space distributions", Physical Review A '''31''' pp. 1695 - 1697 (1985)] | |||
#[http://dx.doi.org/10.1063/1.449071 D. J. Evans and B. L. Holian "The Nose–Hoover thermostat", Journal of Chemical Physics '''83''' pp. 4069-4074 (1985)] | |||
#[http://dx.doi.org/10.1063/1.2013227 Carlos Braga and Karl P. Travis "A configurational temperature Nosé-Hoover thermostat", Journal of Chemical Physics '''123''' 134101 (2005)] | |||
[[category: molecular dynamics]] | [[category: molecular dynamics]] | ||