Research Posters
2004 - 2005
Computer science-based approaches for the design of advanced materials: Krylov Space Approximation for Materials Science Problems
Principal Investors: Eric de Sturler, Glaucio Paulino, David M. Ceperley, Jeongnim Kim. Students: Zhen Cheng, Greg Mackey, Mike Parks, Chris Siefert, Shun Wang (PDF, 3.5MB) Posted 12/5/2005, fixed printing error on 12/9/2005
C28-derived Molecular Solids: Structure, Doping & Electron-Phonon Interaction
Nichols A. Romero, Jeongnim Kim, and Richard M. Martin Department of Physics, Materials Research Laboratory and Materials Computation Center (PDF 4MB) Posted 11/3/2005
Crackling Noise and Random Field Ising Model at Finite Temperature
Matthew Delgado, Robert A. White, Karin A. Dahmen, Department of Physics and Materials Computation Center , Alex Travesset, Department of Physics, Iowa State University Ames (PDF 548KB | PPT 456KB) Posted 11/3/2005, revised 5/15/2006
Double Excitations and Conical Intersections in Time-Dependent Density Functional Theory
Chaehyuk Ko, Benjamin G. Levine, Richard M. Martin, and Todd J. Martínez Department of Chemistry, Department of Physics (PDF 540KB | PPT 5.9 MB) Posted 11/3/2005
Excitations in Molecules and Nano-Clusters
Jordan Vincent, Jeongnim Kim, and Richard M. Martin National Center for Supercomputing Applications and the Departments of Physics (PDF 940KB | PPT 564 MB) Posted 11/3/2005
Langevin Dynamics Study of Polymer Translocation through a Nanopore
Lei Guo and Erik Luijten, Department of Materials Science & Engineering (PDF 2MB) Posted 11/3/2005
Multiscale Modeling Methods for Materials Science and Quantum Chemistry
Left: Genetic Programming: Machine-Learning Method for Multiscale Modeling D.D. Johnson, D.E. Goldberg, and P. Bellon Students: Kumara Sastry (MSE/GE), Jia Ye (MSE) Departments of Materials Science and Engineering and General Engineering Right: Ab Initio Accurate Semiempirical Quantum Chemistry Potentials via Multi-Objective GAs D.D. Johnson, T.J. Martinez, and D.E. Goldberg, Students: Kumara Sastry (MSE/GE) and Alexis L. Thompson (Chemistry) Departments of Materials Science and Engineering, Chemistry, and General Engineering (PDF 980KB | PPT 1.8 MB) Posted 11/3/2005
Multiscale Modeling: Continuum-Atomistic Coupling via Spacetime Discontinuous Galerkin Methods
Robert Haber, Duane Johnson, Brent Braczek, and Scott Miller Materials Science & Engineering, Physics, and Theoretical & Applied Mechanics (PDF 1.8MB) Posted 11/3/2005
Nanoscale Patterning of Chemical Order in Irradiated Metallic Alloys
Jia Ye and Pascal Bellon, Department of Materials Science & Engineering (PDF 5.8MB) Posted 11/3/2005
A New Model for Charge Distributions in Molecular Systems
Jiahao Chen, Todd J. Martínez Department of Chemistry, Center for Advanced Theory and Molecular Simulation, Center for Biophysics and Computational Biology, Frederick T. Seitz Materials Research Laboratory, Beckman Institute for Advanced Science and Technology (PDF 1.3MB | PPT 724 KB) Posted 11/3/2005
New Monte Carlo Method for Interacting Electrons in Quantum Dot Devices
D. Das,1 J. N. Kim,3 R. M. Martin,1 L. Zhang,2 J. P. Leburton,2 and M. Kalos4 1Dept. of Physics, 2Dept. of Electrical and Computer Engineering, 3Materials Computation Center, and 4Lawrence Livermore National Lab (PDF 348MB | PPT 554 KB) Posted 11/3/2005
Open Source Code for Path Integral Monte Carlo
Bryan K. Clark and Kenneth P. Esler, Jr. Department of Physics (PDF 28MB) Posted 11/3/2005
Outreach: Summer Schools
Gives summaries of schools from 2001-2005. Includes participant quotes. (PDF, 3.2 MB)
Outreach: Workshops and Symposia
Information about the funding, organization, and sponsorship of workshops and symposia, Travel Award Program (PDF, 5.7 MB) Posted 12/7/2005
Quantum Monte Carlo Simulation Tools: qmcPlusPlus
Jeongnim Kim, D. M. Ceperley, and R. M. Martin, Students: J. Vincent and D. Das National Center for Supercomputing Applications and the Departments of Physics (PDF 56KB | PPT 1.6MB) Posted 11/3/2005
Population Dynamics in Disordered Media
Andrew Missel, Karin Dahmen
Department of Physics;
John Carpenter
Sandia National Labs (PDF
400KB |
PPT
300KB) Posted 11/3/2005
Real Time Dynamics of Electrons with Coupled Gaussian Wavepackets
Benjamin G. Levine, David M. Ceperley, and Todd J. Martínez Department of Chemistry, Department of Physics (PDF 176KB) Posted 11/3/2005
Spatial Structure of Avalanches in Random Field Ising Model
Yang Liu and Karin A. Dahmen, Department of Physics (PDF 496KB; PPT 9.1 MB) Posted 11/3/2005
Spintronics/Electronics in Quantum Dots
J. Kim1,3, D. Melnikov1,3, J.-P. Leburton1,3, D. Das2,3, and R. Martin2,3 1) Department of Electrical and Computer Engineering 2) Department of Physics 3) Beckman Institute for Advanced Science and Technology (PDF 4.2MB) Posted 11/3/2005
TBPW: A Modular Framework for Pedagogical Electronic Structure Codes
Todd D. Beaudet, Dyutiman Das, Nichols A. Romero, William D. Mattson, Jeongnim Kim and Richard M. Martin (PDF 84KB | PPT 648KB) Posted 11/3/2005
2003 - 2004
Computer Science and Scalable Methods for Materials Modeling
CompSciParallelMethod.pdf 1.9 MB, Posted 6/28/2004
Multiscale Methods for Materials Science
MultiscaleMethod.pdf 1.2MB , Posted 6/28/2004
Materials Simulations Toolkits
MatSimToolkits.pdf 5MB Posted 6/28/2004
Nanoscale Structures and Devices
NanoscaleStruc.pdf 1.4MB Posted 6/28/2004
Knowledge Transfer
OutreachAndNetworking.pdf 11.2MB Posted 6/28/2004
Materials Computation Center: An Overview
MCC_overview.pdf 11.2MB Posted 6/28/2004
ITR Award #0314228
Thermodynamic Density-Functional Theory of Static and Dynamic Correlations in Complex Solids
Subhradip Ghosh (Post-Doc), Dominic Biava and Daniel Roberts (Students), Duane D. Johnson (PI), Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Funded by NSF DMR 03-12448 TDFT.pdf 456K Posted 6/28/2004