Computational Simulation Foundations era
A. Rahman's 1964 molecular dynamics study showed that simulating particle trajectories could reproduce liquid-state behavior, establishing MD as a practical tool for physics-based simulation. Kirkpatrick, Gelatt, and Vecchi (1983) introduced simulated annealing, a probabilistic search strategy that dramatically improved optimization in large solution spaces. Car and Parrinello (1985) developed Car-Parrinello molecular dynamics, marrying electronic structure calculations with nuclear dynamics to enable more integrated simulations of materials. George E. Box and Norman Draper (1987) articulated surrogate modeling and uncertainty quantification through empirical model-building and response surfaces, guiding calibration and predictive simulation.