Livermore researchers have developed an algorithm for the numerical solution of a phase-field model of microstructure evolution in polycrystalline materials. The system of equations includes a local order parameter, a quaternion representation of local orientation, and species composition. The approach is based on a finite volume discretization and an implicit time-stepping algorithm. Recent developments have been focused on modeling solidification in binary alloys, coupled with CALPHAD methodology.

# Topic: *Computational Science*

LLNL researchers are developing a truly scalable first-principles molecular dynamics algorithm with O(N) complexity and controllable accuracy, capable of simulating systems of sizes that were previously impossible with this degree of accuracy.

High-resolution finite volume methods are being developed for solving problems in complex phase space geometries, motivated by kinetic models of fusion plasmas.

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

LLNL researchers are testing and enhancing a neutral particle transport code and the algorithm on which the code relies to ensure that they successfully scale to larger and more complex computing systems.

The Earth System Grid Federation is a web-based tool set that powers most global climate change research.

Testbed Environment for Space Situational Awareness software helps to track satellites and space debris and prevent collisions.

A new algorithm for use with first-principles molecular dynamics codes enables the number of atoms simulated to be proportional to the number of processors available.

Livermore researchers are enhancing HARVEY, an open-source parallel fluid dynamics application designed to model blood flow in patient-specific geometries.

The Serpentine project develops advanced finite difference methods for solving hyperbolic wave propagation problems. Our approach is based on solving the governing equations in second order differential formulation using difference operators that satisfy the summation by parts principle.

The Livermore Metagenomic Analysis Toolkit (LMAT) is a genome sequencing technology that helps accelerate the comparison of genetic fragments with reference genomes and improve the accuracy of the results as compared to previous technologies. It tracks approximately 25 billion short sequences and is currently being evaluated for potential operational use in global biosurveillance and microbial forensics by various federal agencies.

Through research funded at LLNL, scientists have developed BLAST, a high-order finite element hydrodynamics research code that improves the accuracy of simulations, provides a path to extreme parallel computing and exascale architectures, and gives an HPC advantage.

Brian Gunney became fascinated with the field of computational fluid dynamics because he thought it could be critical in solving many problems he considered unsolvable.

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