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PROJECTS
Legacy
Phase-Field Modeling
Based on a discretization and time-stepping algorithm, these equations include a local order parameter, a quaternion representation of local orientation, and species composition.
Legacy
First-Principles Molecular Dynamics
This scalable first-principles MD algorithm with O(N) complexity and controllable accuracy is capable of simulating systems that were previously impossible with such accuracy.
High-Order Finite Volume Methods
High-resolution finite volume methods are being developed for solving problems in complex phase space geometries, motivated by kinetic models of fusion plasmas.
NEWS
S&TR cover story: GUIDEing drug development
The Generative Unconstrained Intelligent Drug Engineering (GUIDE) program accelerates development of medical countermeasure candidates to redefine biological defense.
Workshop highlights new research using finite element methods
Held for the first time in a hybrid format, the multi-day MFEM workshop drew participants from around the globe.
NNSA researchers break the molecular-dynamics timescale barrier with world’s largest chip
In a groundbreaking development for computational science, a team of Tri-Lab researchers has unveiled a revolutionary approach to molecular dynamics simulations using the Cerebras Wafer-Scale Engine, the world’s largest computer chip.