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-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.
November 30, 2022
LLNL researchers have developed a novel machine learning (ML) model that can predict 10 distinct polymer properties more accurately than was possible with previous ML models.
November 21, 2022
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November 16, 2022
A team of CASC researchers recently hosted the second annual workshop for the MFEM user and developer community.