DFT is a powerful quantum theory developed by Walter Kohn, Nobel Prize in Chemistry winner in 1998. Researchers have applied DFT to a range of problems including materials choices for batteries, hydrogen storage, superconductivity and catalysis. It is a crucial component in the recently announced Materials Genome Initiative, which emphasizes efforts to train American innovators to discover, develop, manufacture and deploy advanced materials in a more expeditious and economical way.
“Density-functional theory is a major theoretical technique for doing quantum mechanical calculations of materials structure and properties,” said principal investigator Kristen Fichthorn, Merrell Fenske professor of chemical engineering and professor of physics. “With the development of software packages that make DFT easy to use, there has been an explosion in the application of these methods across the sciences and engineering. At many universities, students are trained in the software, but it is almost like a black box to them. People can do a calculation, but to do a correct calculation can be an entirely different story.”
The aim of Computational Materials Education and Training (COMET) is to train students to use DFT intelligently to bridge the gap between understanding the fundamental assumptions and numerical methods underlying DFT calculations and applying them to problems in materials science.
The grant is part of the NSF Research Traineeship program, designed to encourage the development and implementation of bold, new, potentially transformative and scalable models for STEM graduate education training. In addition to training in DFT, a professional development component of the Penn State program will equip COMET trainees with the knowledge they need to function effectively in a modern workforce. Seminars series in professional development with experts in fields such as professional ethics, intellectual property, entrepreneurship, and online teaching will occur and students will learn the principles of teamwork required in the modern professional workplace. Students will also be offered an international experience and internship opportunities. The program starts in the second year in graduate school as a special track in the Computational Sciences graduate minor.
Nine faculty members -- all theoreticians who use DFT -- from three colleges and six departments are participating in the program, along with a faculty member from the College of Education, who will serve as the internal assessor. The three co-PIs are Michael Janik, Chemical Engineering, Jorge Sofo, Physics, and Adri van Duin, Mechanical Engineering.
Due to NSF funding guidelines, COMET is only open to US citizens. Women and minorities are strongly encouraged to apply.