Strong Convergence of Integrators for Nonequilibrium Langevin Dynamics`
For researchers simulating nonequilibrium molecular dynamics, this work provides reliable numerical methods for systems with deforming boundaries.
The paper analyzes the strong convergence of numerical integrators for Nonequilibrium Langevin Dynamics with deforming boundary conditions, showing that naive implementations lose convergence and proposing first- and second-order schemes.
Several numerical schemes are proposed for the solution of Nonequilibrium Langevin Dynamics (NELD), and the rate of convergence is analyzed. Due to the special deforming boundary conditions used, care must be taken when using standard stochastic integration schemes, and we demonstrate a loss of convergence for a naive implementation. We then present several first and second order schemes, in the sense of strong convergence.