Stochastic classical molecular dynamics coupled to functional density theory: Applications to large molecular systems

A hybrid approach is described, which combines stochastic classical molecul ar dynamics and first principles Density Functional theory to model the ato mic and electronic structure of large molecular and solid-state systems. Th e stochastic molecular dynamics using Generalized Simulated Annealing (GSA) is based on the nonextensive statistical mechanics and thermodynamics. Exa mples are given of applications in linear-chain polymers, structural cerami cs, impurities in metals, and pharmacological molecule-protein interactions .