Browse this site's news, projects, and people highlights via any of the topics in the dropdown list or below each content description.
Select a Topic:
PROJECTS
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.
Legacy
Qbox
LLNL’s version of Qbox, a first-principles molecular dynamics code, will let researchers accurately calculate bigger systems on supercomputers.
NEWS
Simulating hot-spot formation in insensitive high explosives
Using the Sierra supercomputer, an LLNL team has made significant progress in understanding how microscopic hot spots form in insensitive high explosives based on TATB.
LLNL scientists use AI to optimize antibodies against mutations and accelerate pandemic preparedness
Researchers from LLNL, in collaboration with other leading institutions, have successfully used an AI-driven platform to preemptively optimize an antibody to neutralize SARS-CoV-2 variants.
LLNL scientists take new approach to understanding protein-membrane interactions
A study led by LLNL scientists is providing new insights into the complex interactions between proteins and cell membranes, combining detailed molecular simulations and large-scale models.