This foundational work proposes the Stillinger-Weber potential, a 3-body interaction model that successfully stabilizes the diamond crystal structure of silicon and reproduces its liquid properties, overcoming the limitations of standard 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.
This seminal work validated the use of classical Molecular Dynamics for simulating liquids, revealing the ‘cage effect’ in velocity autocorrelation and establishing the standard predictor-corrector integration algorithms for N-body problems.
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.
A comprehensive 2023 roadmap for Venus exploration synthesizing open questions about the planet’s evolution from potentially habitable to extreme greenhouse state, detailing the coordinated VERITAS, DAVINCI, and EnVision missions planned for the 2030s and identifying future technology requirements for answering fundamental habitability questions.
A two-dimensional analytical potential energy surface introduced in 1979 for testing optimization algorithms. It features three minima and curved transition pathways that evaluate an algorithm’s ability to navigate non-trivial topologies.
Step-by-step implementation of the classic Müller-Brown potential in PyTorch, with performance comparisons between analytical and automatic differentiation approaches for molecular dynamics and machine learning applications.
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.
Experience rare transition events between energy basins in this extended Müller-Brown simulation. Watch as particles overcome energy barriers to explore different regions of the potential energy landscape.
Explore the molecular dynamics of liquid argon in this fundamental LAMMPS simulation. This classic system demonstrates liquid-state behavior and serves as a benchmark for molecular dynamics methods.