
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.

Qbox
LLNL’s version of Qbox, a first-principles molecular dynamics code, will let researchers accurately calculate bigger systems on supercomputers.

GUIDE team develops approach to redesign antibodies against viral pandemics
In a groundbreaking development for addressing future viral pandemics, a multi-institutional team involving LLNL researchers has successfully combined an AI-backed platform with supercomputing to redesign and restore the effectiveness of antibodies whose ability to fight viruses has been compromi

Video: Igniting scientific discovery with AI and supercomputing
LLNL’s fusion ignition breakthrough, more than 60 years in the making, was enabled by a combination of traditional fusion target design methods, HPC, and AI techniques.