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Applied Computing for Scientific Discovery

Research Areas

Materials Science

In partnership with colleagues in the Life Sciences Division,  Chemical Sciences Division,  Materials Science Division, and the Advanced Light Source, members of CCMC are looking at a number of different problems in materials science.

Detector Materials: In collaboration with the Materials Science Division we are developing computational approaches to predict the properties of new advanced high performance detector materials for gamma ray detection with applications ranging from medical imaging, cosmology, high energy particle physics, home land security and nuclear non-proliferation.

Materials Science Software Optimization for Exascale Computing: We develop, deploy and distribute open source software and libraries to advance the study the electronic properties of new advance materials at the highest level of theory. In order to extend the accuracy and scale of materials simulations we optimize our software components to efficiently leverage the computational power of state of the art pre-Exascale and Exascale leadership class high-performance computing facilities.  

Chemical Science

Research in the Chemical Science area includes the development of the exascale code NWChemEx, and the development of machine learning methods for inverse design. Applications areas include lanthanide separation and actinide chemistry and direct air capture of carbon from the air. In this research area, ACSD has partnerships with the Chemical Sciences Division, Materials Science Division.

Quantum Computing

Research in Quantum Computing is focused on the development of novel algorithms to solve chemical and materials problems on quantum computers and the development of a quantum computing software stack for DOE relevant applications. ACSD partners with the Chemical Sciences, High Energy Physics and Nuclear Physics Areas to build the capabilities to solve scientific problems on quantum computers.

Machine Learning in Healthcare 

Veterans Healthcare

Climate Modeling

As people and institutions become more aware of climate change, they are asking whether extreme weather and climate events have already become more or less frequent. Using computing resources at the National Energy Research Scientific Computing Center (NERSC) and Oak Ridge National Laboratory, we are creating a large number of simulations of the CAM5.1 climate model, resolving features down to 25km globally, to quantify how the chances of regional and local extreme events are changing because of our past and current emissions. This is joint work with the LBNL Earth Sciences Division.  For more information contact Michael Wehner and Daithi Stone.