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PROJECTS
closeup of molecular simulation
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.

Computational Math | Computational Science | Materials Science
PROJECTS
symmetrical geometric shape on a graph

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.

Computational Math | Computational Science | Discrete Mathematics | PDE Methods | Transport
PROJECTS
compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism
Legacy

Qbox

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

Computational Science | Materials Science | Open-Source Software
PROJECTS

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NEWS
two slides from Jim’s talk on a blue background alongside the ATOM logo and his portrait

Brase discusses advances by ATOM in accelerating drug discovery pipeline

June 7, 2022

The Accelerating Therapeutic Opportunities in Medicine (ATOM) consortium is showing “significant” progress in demonstrating that HPC and machine learning tools can speed up the drug discovery process, ATOM co-lead Jim Brase said at a recent webinar.

AI/ML | Biology/Biomedicine | Collaborations | Computational Science | Data Science
NEWS
multiscale model of microstructural and atomistic simulations

Breaking down the barriers in all solid-state batteries

January 24, 2022

A new multiscale model incorporates both microstructural and atomistic simulations to understand barriers to ion transport in solid-state battery materials.

Computational Science | Materials Science
NEWS
diagram showing interplay among the macroscale simuluation, the machine learnig selection, and the microsacale simulation

Multiscale model of protein behavior linked to cancer-causing mutations

January 10, 2022

LLNL researchers and collaborators have developed a highly detailed, ML–backed multiscale model revealing the importance of lipids to RAS, a family of proteins whose mutations are linked to many cancers.

AI/ML | Biology/Biomedicine | Computational Science | Data Science | Open-Source Software
NEWS

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