Glossary: Simulation methods

1. algorithm: We distinguish the computational algorithm from the more general physically motivated model, the latter being often defined by the choice of a specific Hamiltonian. The difference may, however, be shallow on occasions and may depend on the specific focus.

2. Bond-Fluctuation Model (BFM): popular lattice Monte Carlo model for polymer chains suggested by I.Carmesin and K.Kremer.^{[ CK88]} In its three dimensional version a monomer is represented by 8 sites on a cubic lattice which are connected by 108 bond which are choosen such that bond crossing is automatically forbidden.

3. Brownian Dynamics (BD): Overdamped motion dynamics where velocities are proportional to the forces.

4. Car-Parrinello: very popular method semi-quantum mechanical ab initio method where the particle nuclei are relaxed using classical molecular dynamics.

5. computer simulation: Various numerical methods contrived to mimick physical problems on a computer (often by very simplified and general models) to obtain a qualitative (and sometimes also quantitative) understanding of the mechanisms involved. We focus on techniques relevant for condensed-matter physics on larger scales where quantum mechanical effects do not play a role.

6. Configurational Bias Monte Carlo (CBMC): Modern variant of the Rosenbluth-Rosenbluth Monte Carlo method due to D.Frenkel for generating correctly distributed SAW polymer chain statistics by means of weights calculated on the fly. CBMC is useful for low and intermediate volume fractions but comes restricted to small chain lengths at melt densities.

7. Dissipated Particle Dynamics (DPD): MD simulation method with (1.) very soft spheres mimicking a (more or less) structureless solvent and (2.) a thermostat which is coupled to the relative velocities of interacting particles such that momentum is a conserved quantity (as opposed, e.g., a Langevin thermostat).

8. importance sampling: MC method where points of the phase space are visited with a choosen weight. Often, but not always, this weight corresponds to the Boltzmann probability associated with the physical ensemble.

9. Kremer-Grest Model (KGM): popular off-lattice Hamiltonian for polymer chains where monomers are represented by Lennard-Jones beads connected together along the chain by a FENE potential.

10. Lattice Boltzmann (LB): simulation method for hydrodynamic problems where the solvent particles are taken into account as continuous fields on discrete lattice sites. These are updated in agreement to the conservation laws and symmetries of classical hydrodynamics yielding, hence, flow fields consistent with the Navier-Stokes equations.

11. molecular dynamics (MD): simulation method where the phase space is explored by integrating Newton's equations of motion.

12. Monte Carlo (MC): computational method using random variables to sample the phase space following a stochastic pathway. Often this pathway is biased to sample rapidly a small but representative subset of the phase space. See importance sampling.

13. Pruned-Enriched Rosenbluth Method (PERM): a modern variant of the RRMC method for the generation of polymer chains or lattice animals which has been introduced by P.Grassberger.

14. Rosenbluth-Rosenbluth (RRMC): Monte Carlo method for generating correctly distributed SAW polymer chains by means of weights calculated on the fly.

15. thermostats: needed (sometimes) to fix temperature