NCSI: Computational Science Applications for Nuclear and Radiochemistry

Status	Completed
Mentor Name	Deborah Penchoff
Mentor's XSEDE Affiliation	Campus Champion (currently) - Research Allocation (for several years prior to being Campus Champion)
Mentor Has Been in XSEDE Community	3-4 years
Project Title	Computational Science Applications for Nuclear and Radiochemistry
Summary	Students will use Artificial Intelligence, Machine Learning, Deep Learning technologies, and Molecular Modeling applied to nuclear and radiochemistry challenges. The students will learn to apply data science and molecular modeling to develop efficient computational protocols to optimize binding to rare earth elements (REEs), lanthanides, and actinides in nuclear and radiochemical applications. The students will focus on nuclear materials, actinides used for radiotherapy for cancer treatment (such as actinium), and binding to REEs and actinides for separations (such as selective binding to REEs needed in critical materials, and uranium and plutonium in selective complexation).
Job Description	The students involved in this project are expected to be learners/beginners. The students will be trained in fundamentals of utilizing HPC resources, data science and modeling relevant to applications in nuclear and radiochemistry. These will include connecting to remote XSEDE resources, differences in hardware, software and hardware/software integration, and utilizing software and programming environments such as scripting, Python/R with scikit-learn, PyTorch, TensorFlow, NWChem, NBO, MOLCAS, and DIRAC.
Computational Resources	Currently, the projects in our program are utilizing resources at TACC, which are essential for large size calculations. The students will utilize TACC and other XSEDE resources available through the Campus Champion program and XSEDE learning activities.
Contribution to Community
Position Type	Learner
Training Plan	The students in this project will be learners/beginners. No previous experience is necessary. They will be trained in HPC fundamentals, software and programming environments. They will be taught about XSEDE resources and how to contribute to its mission.
Student Prerequisites/Conditions/Qualifications	Willingness to learn and be creative about applying HPC to current problems in nuclear and radiochemistry.
Duration	Semester
Start Date	09/01/2020
End Date	12/31/2020