This Pan-American Advanced Studies Institutes (PASI) award, jointly supported by the NSF and the Department of Energy (DOE), will take place during January, 2012 at the Pontificia Universidad Católica de Chile, in Santiago, Chile. Organized by Dr. Derek A. Stewart and Prof. Richard Hennig from Cornell University, the institute will focus on computational materials science for energy generation and conversion. Through lectures, hands-on labs, and discussions, the workshop will introduce graduate students and postdocs to powerful computational methods and state-of-the-art simulation codes that can be used to predict macroscopic properties of materials such as crystal structures, defect energies, electronic band structure, vibrational properties, reaction pathways, electronic and thermal transport, and photonic properties.

Through the integration of theory and computation across the scientific disciplines of materials science, chemistry and physics, this PASI will provide an educational experience that will prepare graduate students and postdocs for careers in computational materials science. Special roundtable discussions will highlight critical areas for future energy research and provide practical career advice for young scientists. Other goals of this PASI include broadening the participation of underrepresented minorities and building lasting links among young scientists in the Americas. A website will be developed, with access to workshop presentations, tutorial materials, and web-accessible videos of lectures and tutorials.

Project Report

Pan-American Advanced Studies Institute on Computational Materials Science for Energy Generation and Conversion Organizing Committee: Derek Stewart Cornell University Richard Hennig Cornell University Miguel Kiwi (Local Coordinator) Pontifica Universidad Católica de Chile Michelle Johannes Naval Research Laboratory Valeria Ferrari Comisión Nacional de Energia Atómica, Argentina Bruce Harmon Ames Laboratory The world’s escalating demand for energy is rapidly depleting the supply of fossil fuel, while also contributing adversely to the environment and fostering political and social instability. The development of clean renewable energy sources is essential to address these problems. However, there are several scientific and engineering challenges that must be overcome to realize a viable energy future. It is clear that these topics will be a major focus of scientific research in the coming decades and it is important to provide the next generation of researchers with the necessary tools to tackle these difficult questions. For several primary topics in energy research, e. g. photovoltaics, thermoelectrics, catalysis, and batteries, a clear understanding of the relationship between the structures of materials and and their optical, mechanical, electrical, and thermal properties is paramount for the development of new materials to solve today’s energy problems. Computational materials science provides an essential approach for both understanding material properties and also developing new materials for industrial applications. However, these approaches often come with a significant learning curve and are often not addressed in traditional graduate level courses. The two-week Pan-American Advanced Studies Institute on Computational Materials Science in Energy Generation and Conversion (PASI-CMS4E) focused on training a new generation of energy researchers in a variety of simulation approaches they can use throughout their research careers. This workshop took place from January 9-20, 2012 on the campus of Pontifica Universidad Católica de Chile (PUC) in Santiago, Chile. A total of 39 participants (graduate students and post-doctoral fellows) from 7 different countries across the Americas and 11 different states in the U. S. took part in the workshop. Through lectures and hands-on computer labs, participants were introduced to a broad spectrum of materials simulation techniques, including density functional theory, molecular dynamics, photonic simulations, finite element approaches, and search algorithms for new materials. In addition, lectures highlighted applications in active energy research areas, such as piezoelectric energy harvesting, thermoelectrics, battery design, and catalysis. A complimentary NSF XSEDE training grant (TG-DMR120012) allowed participants to run workshop simulations in a true high performance computing environment on the Ranger supercomputer at the Texas Advanced Computing Center. On the final two days of the workshop, it was the participants’ opportunity to discuss their research with the group, either through short presentations or during the PASI poster session. This workshop also helped develop strong lasting ties between young scientists in the Americas by encouraging interactions through specially designed computational challenge projects, small group discussion sessions, and informal activities including a North versus South America soccer game. The workshop also featured a Career Advice session where lecturers talked with students about some of the common challenges young researchers face in getting published, obtaining grants, and finding permanent positions. The Pan-American Advanced Studies Institute program is designed to disseminate advanced scientific knowledge and also encourage cooperation and collaboration among scientists in the Americas. The current PASI workshop is a true example of the long term success of this program. The two organizers, Derek Stewart and Richard Hennig, both took part and met during a 2001 PASI workshop on computational material science in Santiago, Chile. The impact of that prior workshop and the scientific peer network it created were key driving forces that led to the 2012 PASI workshop for the next generation of researchers. It is important to note that a large number of the organizers and speakers at the PASI-CMS4E workshop were also alumni for the 2001 PASI workshop, including Michelle Johannes (Naval Research Lab), Eduardo Bringa (Universidad Nacional de Cuyo, Argentina), Valeria Ferrari (Comisión Nacional de Energia Atómica, Argentina). The PASI organizers would like to give a special thanks to Miguel Kiwi, the local organizer at PUC, who was instrumental in managing the numerous logistical details that came with this workshop. The organizers would also like to acknowledge additional funding and material support from the Office of Naval Research Global, the NSF XSEDE program, the International Center for Materials Research, the Cornell Center for Materials Research, the Energy Materials Center at Cornell, and the Cornell Nanoscale Science and Technology Facility. For readers interested in learning more about the techniques discussed in the PASI-CMS4E workshop, please see the workshop website listed below for lectures, tutorial files, and student presentations.

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Cornell University
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