University of Illinois

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1 Overview At The Frederick Seitz Materials Research Laboratory NSF-supported FRG P.I. R. Martin (Physics) and D.D. Johnson(MatSE, Physics) Develop infrastructure to support and foster advances in multidisciplinary research and education in Computational Materials Science. Sponsor of a web-based Software Archive For a shared resource for CMS community and to foster and encourage interaction and reduce redundancy. Educational Programs (details on web) Computational Materials Science Summer Schools Sponsored Research and Educational Workshops Joint faculty research

2 Multidisciplinary nature evident in NSF support. Directorates of Math and Physical Sciences Division of Materials Research, Chemistry Division, Division of Mathematical Sciences, Physics Division, Office of Multidisciplinary Activities, Computer and Information Science and Engineering Program Advanced Computational Infrastructure and Research Division.

3 Director: Duane D. Johnson (MatSE) co-developed: Richard Martin (Physics) Coordinator: Dr. Jeongnim Kim CRCD: David Ceperley (Physics) Faculty Participants: MatSE, Physics, Chemistry, CS, AAE, ECE,. Offices: 295 ESB, Frederick Seitz Materials Research Laboratory MCC Goals Provide an interactive environment for students and researchers to produce world-class, multidisciplinary research in Computational Materials Sciences (CMS). Foster campus, national, and international multidisciplinary interactions in CMS, especially between the physical and computer sciences. Provide students will valuable experiences through these interactions. Develop a web-based Software Archive as a shared resource for the CMS community to foster and encourage interaction and to reduce redundancy.

4 At The Frederick Seitz Materials Research Laboratory Powered by To foster our goals, IBM originally donated over $500,000 worth of computers. 4-processor F80 Unix Server + 22-node Unix workstation cluster. IBM has also provided a large discount to expand cluster to 32 nodes. Expansion made possible by generous support of: COE, Research Board, MRL, MatSE, Physics, Chemistry, CSE Program, CS, and faculty. With 44P MHz chipsets, cluster is Gflops!

5 MCC Current Materials Research Thrusts Computer Science Applications to Multiscale Problems in Materials Science - develop advanced algorithms and toolkits DFT Algorithms and Order-N Methods - address atomic- and nano-scale phenomena. Complex Systems and Phase Transformations - predict properties in (non-)equilibrium systems, magnetic alloys. Scaleable Parallel Multiscale Modeling of Mechanical Behavior - cracking, textures, constitutive laws. Classical/Quantum Simulations and Photo-Chemistry - pharmaceutical design Important goal is coupling to the experimental programs at the MRL.

6 Sponsor a web-based Software Archive For a shared resource for CMS community and to foster and encourage interaction and reduce redundancy. On the Archive Page: Welcome to the MCC Software Repository For information about posting your code on the Archive, mcc@uiuc.edu Software posted is made available to (and from) the Computational Materials Community. The software will be either readily accessible or access will be controlled by the author(s) of the software. You will be asked to register for each software you wish to download. Instructional Analysis DFT_Electronic_Structure Classical/Quantum_Simulation Summer_School_Codes

7 Example Codes in Software Archive Instructional CLAMPS Classical Many-Particle Simulator Author: David Ceperley, UIUC Date of submission: 10/10/2000 OHMMS Object-Oriented High-Performance Multiscale Materials Simulator Author: Jeongnim Kim, MCC Date of submission: 12/12/2001 Analysis DataSpork 1.1 (general purpose simulation data analyzer) Basic Version, Java based Data Analysis Tool Author: TAs in David Ceperley s and Duane Johnson s Simulation Class Date of submission: 3/26/2001

8 Example Codes in Software Archive DFT_Electronic_Structure MP-DFT Multiple Parallel Density Functional Theory Author: Tadashi Ogitsu, NCSA/UIUC Date of submission: 11/21/2000 PARSEC Pseudopotential Algorithm for Real-Space Electronic Calculations. Author: Jim Chelikowsky, University of Minnesota Date of submission: 6/14/2002 TDDFT Time-dependent density functional theory in the LDA approximation using real-time and real-space methods, i.e.without basis sets. Author: George Bertsch, University of Washington Date of submission: 6/10/2002

9 Example Codes in Software Archive Classical/Quantum_Simulation CEIMC Coupled Electronic-Ionic Monte Carlo Author: Mark Dewing, NCSA Date of submission: 1/1/2002 Digital Material An extensible modeling and software infrastructure to support the representation and simulation of material structure and evolution across multiple length and time scales. Author: James Sethna, Cornell University Date of submission: 5/30/2002

10 Example Codes in Software Archive Summer_School_Codes Duane Johnson Lab and Lectures Kinetic Monte Carlo Author: Summer School, MCC/UIUC Date of submission: 2/8/2002 Eric de Sturler Lab and Lectures Iterative methods for linear, non-linear and eigenvalue problems Author: Summer School, MCC/UIUC Date of submission: 2/5/2002 Tim Germann Lab and Lectures Hyperdynamics Lab for Summer School Author: Summer School, MCC/UIUC Date of submission: 2/7/2002

11 MCC Software Archive Developments Many codes are being developed and planned for MCC Archive, e.g. my O(N) KKR electronic-structure code. Collaborations with UIUC/MCC people are welcome. Short visits can be sponsored.

12 MCC Software Archive Invitation We invite everyone to contribute to the repository. Either through direct deposit or links. You provide copyright info and one page of description. All requests for software are registered. You may allow open download, or maintain password protected files. (Passworsd is obtained via from authors.) See webpage for more info or send to

13 Sponsored Educational Programs Understanding Complex Systems Symposium Behavior of Open Multivariant Systems May 15, Organizers: Karin Dahmen, Alfred W. Hubler, Paul Melby registered attendees: 124 with ~65% students speakers and tutorials: ~ 35in parallel in 1 day. Complexity in Physical, Biological Structures, Medicine & Ecology May 13-15, Organizers: Robert M. Clegg, Karin Dahmen, Alfred W. Hubler registered attendees: 150 with ~65% students speakers: ~35 in sequential sessions on 2 days Tutorials: day preceding speakers

14 Educational Programs (see web for more details) Computational Materials Science Summer Schools (NSF CRCD Grant) Spanning Length and Time Scales May, 2001 All lectures and working computational labs on web and downloadable. Local organizers: D. Ceperley, D. Johnson, R. Martin, T. Martinez, E. de Sturler Computational Approaches for Devices Physics and MEMS May, 2002 Lectures and computational labs being developed for web. Local organizers: Umberto Ravaioli and Narayan Aluru Biophysical Simulations, Summer '03 Local organizers: Klaus Schulten

15 Computational Materials Science Summer Schools on Spanning Length and Time Scales Visiting Intstructors Noam Bernstein (NRL) Coupling Molecular Dynamics and Continuum Methods Tim Germann (LANL) Accelerated Molecular Dynamics Methods Jan Jensen (U. of Iowa ) Quantum Mechanics / Molecular Mechanics Metho Jeongnim Kim (Ohio State) Object-oriented programming Blair Tuttle (PSU, Behrend) Point Defects in Semiconductors Local Intstructors David Ceperley (Physics) Introduction to Simulation of Atomic-Scale Systems Duane Johnson (MatSE) Kinetic Monte Carlo: Bare Bones and a Little Flesh Richard Martin (Physics) Density Functional Theory Todd Martinez (Chemistry) Basics of Quantum Chemistry Eric de Sturler (CS) Iterative Methods in Linear, Non-linear, and e.v. Problems Due to labs restricted to 70 participants (students, PD, faculty, company researchers). Participants come from worldwide (In 2002, e.g., 15 from Korea).

16 Educational Programs (see web for more details) Computational Materials Science Summer Schools We invite you to attend next year s Summer School. Biophysical Simulations, Summer '03 Local organizers: Klaus Schulten Keep an eye out on website for registration next spring. Student participation is subsidized, including some travel.