In response to a DOE grid optimization challenge, the LLNL-led gollnlp team is developing the mathematical, computational, and software components needed to solve problems of the real-world power grid.
The code GEFIE-QUAD (gratings electric field integral equation on quadrilateral grids) is a first-principles simulation method to model the interaction of laser light with diffraction gratings, and to determine how grating imperfections can affect the performance of the compressor in a CPA laser system. GEFIE-QUAD gives scientists a powerful simulation tool to predict the performance of a realistic laser compressor.
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.
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.