This paper bridges Molecular Dynamics and Transition State Theory by applying a dynamical corrections formalism to surface diffusion, identifying a low-temperature bounce-back mechanism causing non-Arrhenius behavior.
This 1994 handbook chapter serves as a practical user guide for the Embedded-Atom Method (EAM). It details the theoretical derivation from density-functional theory, synthesizes related methods like the Glue Model, and provides a complete tutorial on fitting potentials, illustrated with a specific implementation for the Ni-Al-B system.
This 1993 review systematizes the Embedded-Atom Method (EAM) as a practical semi-empirical approach for metallic systems. It synthesizes theory, applications, and connections to related methods while addressing the limitations of pair potentials.
This paper validates the homogeneous Evans method for calculating thermal conductivity against experimental Argon data. It demonstrates broad agreement across the phase diagram but identifies significant non-monotonic behavior and enhanced long-time tails near the critical point.
A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.
Proposes the Hyperbolic Algorithm for Euclidean field theory simulations. By adding a second-order fictitious time derivative to the Langevin equation, the method reduces systematic errors from O(ε) down to O(ε²).
Stillinger and Weber propose a 3-body interaction potential that stabilizes the diamond crystal structure of silicon and reproduces liquid properties through molecular dynamics, addressing the inability of standard pair potentials to model tetrahedral semiconductors.
This molecular dynamics study reveals that adatom dimers on fcc(111) surfaces exhibit simultaneous multiple jumps at intermediate temperatures, migrating with mobility comparable to single adatoms.
This work validated classical Molecular Dynamics for simulating liquids, revealing the ‘cage effect’ in velocity autocorrelation and establishing predictor-corrector integration algorithms for N-body problems.
Observe confined particle motion in the deep reactant well of the Müller-Brown potential. This simulation demonstrates thermal motion within a stable energy minimum at -146.70 kJ/mol.
Watch particle dynamics in the product minimum of the Müller-Brown potential. This simulation shows intermediate thermal motion behavior at -108.17 kJ/mol energy level.
A high-performance, GPU-accelerated PyTorch testbed for ML-MD algorithms featuring JIT-compiled analytical Jacobian force kernels achieving 3-10x speedup over autograd, robust Langevin dynamics with Velocity-Verlet integration, and modular architecture designed as ground-truth validation for novel machine learning approaches in molecular dynamics.