Generalized Langevin Equations in classical and quantum simulations
Date : 22-24 April 2020
Underdamped Langevin dynamics is a well-established tool to sample the classical Boltzmann distribution, or its path integral generalization by adding appropriate friction and random forcing terms to the underlying Hamiltonian equations of motion. In most implementations, the friction coefficient is position-independent and Markovian and the random force is a Gaussian white noise. Well-established theoretical results on the properties of the dynamics exist, together with effective algorithms to implement it in computer simulations of general systems.
More recently, different groups have suggested adopting Generalized Langevin equations (GLE) for a variety of purposes in atomistic and multiscale simulations. Of particular interest for this meeting are:
- Projection of high-dimensional dynamics on collective variables
- The quantum thermal bath/quantum thermostat methods
- Generalised thermostats in classical or path integral calculations