ITR: Materials Computation Center

University Of Illinois At Urbana-Champaign, Urbana IL

Investigators

Abstract

This award was made on a 'medium' category proposal submitted in response to the ITR solicitation, NSF-02-168. The Division of Materials Research, the Advanced Computational Infrastructure and Research Division, and the Chemistry Division contribute funds to this award. It supports interdisciplinary computational and theoretical research and education at the Materials Computation Center (MCC). The MCC will foster a stimulating intellectual and interactive environment in a facility for students, teachers and researchers focused on research, software development, and education in computational materials research. The MCC has three major Thrusts: (1) collaborations/networking, (2) education and knowledge-transfer, and (3) materials research, computational tools and algorithms. Key projects are currently in the themes of quantum simulations, complex systems and phase transformations, and computer science and scaleable parallel methods for materials modeling. Through these projects, advances will be made in important areas and advanced codes/algorithms and tools, based on modern software engineering, will be provided for the computational materials science community. Research activities include genetic algorithms and programs applied to multiple time scale simulations for materials dynamics and to reaction chemistry; MatSimViz simulation/visualization tools; block, parallel iterative methods for parallel electronic structure algorithms; Quantum Monte Carlo workbench; and a PlayStation2 parallel supercomputer for quantum chemistry. The MCC will engage research problems and algorithm development at the forefront of scientific computing and aims to develop new approaches for understanding complex materials using advanced computational methods. The MCC will expand and maintain updated libraries of codes in a Software Archive (http://www.mcc.uiuc.edu) and it will actively collaborate with similar efforts in Europe (broad collaborations such as III, PSI-k and CECAM), with National laboratories, and other Centers. The MCC will expand its previous efforts on Summer School and Workshop activities and graduate training. As a center activity, graduate-level training modules will be developed on various topics in computational materials research and will be distributes through the Software Archive and the web. Apart from education and outreach activities outlined above, MCC contributes to the broad advance of Computational Materials Research which has impact on the advance of fundamental science and the potential impact on a wide range of technologies. Its activities contribute to education of future computational materials scientists, knowledge-transfer activities associated with active research, networking of researchers and students with the world-wide community, creation and distribution of useful tools for research and applications to challenging problems in materials research. %%% This award was made on a 'medium' category proposal submitted in response to the ITR solicitation, NSF-02-168. The Division of Materials Research, the Advanced Computational Infrastructure and Research Division, and the Chemistry Division contribute funds to this award. It supports interdisciplinary computational and theoretical research and education at the Materials Computation Center (MCC). The MCC will foster a stimulating intellectual and interactive environment in a facility for students, teachers and researchers focused on research, software development, and education in computational materials research. The MCC has three major Thrusts: (1) collaborations/networking, (2) education and knowledge-transfer, and (3) materials research, computational tools and algorithms. Key projects are currently in the themes of quantum simulations, complex systems and phase transformations, and computer science and scaleable parallel methods for materials modeling. Through these projects, advances will be made in important areas and advanced codes/algorithms and tools, based on modern software engineering, will be provided for the computational materials science community. Research activities include genetic algorithms and programs applied to multiple time scale simulations for materials dynamics and to reaction chemistry; MatSimViz simulation/visualization tools; block, parallel iterative methods for parallel electronic structure algorithms; Quantum Monte Carlo workbench; and a PlayStation2 parallel supercomputer for quantum chemistry. The MCC will engage research problems and algorithm development at the forefront of scientific computing and aims to develop new approaches for understanding complex materials using advanced computational methods. The MCC will expand and maintain updated libraries of codes in a Software Archive (http://www.mcc.uiuc.edu) and it will actively collaborate with similar efforts in Europe (broad collaborations such as III, PSI-k and CECAM), with National laboratories, and other Centers. The MCC will expand its previous efforts on Summer School and Workshop activities and graduate training. As a center activity, graduate-level training modules will be developed on various topics in computational materials research and will be distributes through the Software Archive and the web. Apart from education and outreach activities outlined above, MCC contributes to the broad advance of Computational Materials Research which has impact on the advance of fundamental science and the potential impact on a wide range of technologies. Its activities contribute to education of future computational materials scientists, knowledge-transfer activities associated with active research, networking of researchers and students with the world-wide community, creation and distribution of useful tools for research and applications to challenging problems in materials research. ***