Langevin thermostat

From VASP Wiki
Revision as of 09:14, 31 May 2019 by Karsai (talk | contribs)

The Langevin thermostat maintains the temperature through a modification of Newton's equations of motion

where Fi is the force acting on atom i due to the interaction potential, γi is a friction coefficient, and fi is a random force with dispersion σi related to γi through:

with Δt being the time-step used in the MD to integrate the equations of motion. Obviously, Langevin dynamics is identical to the classical Hamiltonian in the limit of vanishing γ.

References