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

TDFT poster

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