Second-Order Langevin Equation for Field Simulations
Hyperbolic Algorithm adds second-order derivatives to Langevin dynamics, reducing systematic errors to O(ε²) for lattice …
Simulation
Stillinger-Weber Potential for Silicon
The 1985 paper introducing the Stillinger-Weber potential, a 3-body interaction model for molecular dynamics of …
Thermal Conductivity of the Lennard-Jones Fluid
A 1986 validation of the Evans NEMD method for simulating heat flow, identifying long-time tail anomalies near the …
Correlations in Motion of Atoms in Liquid Argon
Rahman's foundational 1964 MD simulation of 864 argon atoms revealing the cage effect and validating classical molecular …
Diffusion of Adatom Dimers on (111) Surfaces
A 1984 molecular dynamics study identifying simultaneous multiple jumps in adatom dimer diffusion on fcc(111) surfaces.
Venus Evolution Through Time
A review of Widemann et al.'s synthesis of key science questions, mission concepts, and international cooperation for …
Müller-Brown Potential
The Müller-Brown potential is a classic 2D benchmark for testing optimization algorithms and molecular dynamics methods.
Implementing the Müller-Brown Potential in PyTorch
Guide to implementing the Müller-Brown potential in PyTorch, comparing analytical vs automatic differentiation with …
Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …
Müller-Brown Potential: A PyTorch ML Testbed
GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation, Langevin dynamics, and …
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …