Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …...
Molecular Dynamics
Notes on simulation methods, potentials, and sampling techniques.
Nonphysical Sampling Distributions in Monte Carlo Free-Energy Estimation: Umbrella Sampling
Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …...
Processes of Adsorption and Diffusion on Solid Surfaces
Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …...