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New Material for Lower Cost Nuclear Fuel Recycling

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Computer-inspired materials discovery has led to the discovery of a new material that might help in nuclear fuel recycling and waste reduction by capturing certain gases released during reprocessing. By working at ambient temperature, the new material has the potential to save energy, make reprocessing cleaner and less expensive. The reclaimed materials can also be reused commercially. » Read More

NWChem’s Planewave “Purrs” on Intel’s KNL Nodes

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A team of researchers at the Berkeley Lab, PNNL and Intel are working hard to make sure that computational chemists are prepared to compute efficiently on next-generation exascale machines. Recently, they achieved a milestone, successfully adding thread-level parallelism on top of MPI-level parallelism in the planewave density functional theory method within the popular software suite NWChem. » Read More

Researchers Catch Extreme Waves with High-Resolution Modeling

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Using decades of global climate data generated at a spatial resolution of about 25 kilometers squared, researchers were able to capture the formation of tropical cyclones, also referred to as hurricanes and typhoons, and the extreme waves that they generate. Those same models, when run at resolutions of about 100 kilometers, missed the tropical cyclones and the big waves up to 30 meters high. » Read More

Quantum Chemistry with Quantum Computers

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Berkeley Lab is preparing for quantum computing future and Luis Alvarez Fellow in Computing Science Jarrod McClean is hard at work to find ways to exploit this new computing paradigm to simulate and predict the chemistry and properties of advanced compounds before scientists go into the lab to make them. His work of yoking quantum processors with classical HPC systems into a hybrid computer was highlighted in ASCR Discovery. » Read More

Materials discoveries: don't dump the past

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Materials discoveries are typically driven by their potential for industrial and commercial applications. In a new Perspective article, Nils Zimmermann and Maciej Haranczyk unravel trends in zeolite discoveries. They find that current efforts in the field look similar to past trends that were little effective in establishing new mature technologies. » Read More

High Resolution Climate Simulations


Not long ago, it would have taken several years to run a high-resolution simulation on a global climate model. But using supercomputing resources at NERSC, climate scientist Michael Wehner of Berkeley Lab's Computational Research Division was able to complete a run in just three months » Read More

Major Speedups Through Intel Parallel Computing Center

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Quicker time to discovery. That’s what scientists focused on quantum chemistry are looking for. To achieve this, changes must be made in the HPC software used in quantum chemistry research to take advantage of advanced HPC systems to meet the research needs of scientists both today and in the future. LBL's Intel Parallel Computing Center advances are highlighted in Scientific Computing. » Read More

Assessing the Impact of Human-Induced Climate Change

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The past century has seen a 0.8°C (1.4°F) increase in average global temperature. What remains unclear is precisely what fraction of the observed changes in these climate-sensitive systems can confidently be attributed to human-related influences, rather than mere natural regional fluctuations in climate. In a recent Nature Climate Change paper a new method was applied to determine whether specific climate impacts can be traced to human-caused emissions. » Read More

Simulations Confirm Observations on 2015 India/Pakistan Heat Waves

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Three researchers from Berkeley Lab are co-authors on the paper, "The Deadly Combination of Heat and Humidity in India and Pakistan in Summer 2015," which examined observational and simulated temperature and heat indexes and concluded that the two separate heat waves were exacerbated by anthropogenic climate change. » Read More

The Computational Chemistry, Materials & Climate Group is focused on enabling scientific discovery through the development of advanced software applications, tools, and libraries in key research areas in chemistry, materials science and climate research, as well as the development of scientific computing applications and capabilities for the integration and analysis of complex data from simulation and experiment. Members of the group have expertise in domain science areas, applied mathematics, and computer science. The group develops

  • Scientific applications in areas such as atmospheric modeling and materials & chemical sciences

  • Methodologies and strategies for computational science, designing and implementing highly efficient computational kernels

Group Leader: Bert de Jong