Researchers develop open-source software to ease computational science on modern computers.

QUantum Interaction Computational Kernel (QUICK) program
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Developing improved materials for things such as energy storage and drug discovery is of interest to researchers and society alike. Quantum mechanics (QM), a theory that describes the physical properties of nature on the atomic and subatomic scale, is the basis for molecular and materials scientists who develop these useful, futuristic products.

The challenge is that the QM calculations to describe the many properties of molecules and the materials they make up require a lot of computer power.

This is where a small team of postdoctoral scholars led by Andreas Goetz of the San Diego Supercomputer Center (SDSC) at UC San Diego and his colleague Kenneth Merz at Michigan State University (MSU) has developed software that takes advantage of powerful graphics processing units (GPUs) for these complex QM calculations of molecules.

Read more about this seminal research, initiated partly at last year's first digital GPU Hackathon co-hosted with San Diego Supercomputer Center (SDSC) and NVIDIA.