Research

Research Highlights

2006 - 2007

Research:

8/15/2007 Accurate Semi-Empirical Quantum Chemistry via Evolutionary Algorithms (Duane Johnson, Todd Martinez, and David Goldberg and Students: Kumara Sastry and Alexis Thompson, PPT 440Kb)
5/21/2007 Colloidal Effects in Sedimentation (E. Luijten; Graduate Students: J. Whitmer, PPT 400Kb)
9/11/2007 Experimental evidence for mixed reality states in inter-reality systems (Alfred Hubler and Student: Vadas Gintautas, PPT 3.8MB)
9/11/2007 Quantum Monte Carlo Applications for Petascale Computers (D.M. Ceperley and J. Kim, PPT 840Kb )
9/11/2007 Realistic Computational Approaches for Coupled Quantum Dots (Jean-Pierre Leburton and Richard Martin; Postdoc: D.V. Melnikov, Students: Jihan Kim, PPT 680Kb)
9/19/2007 Determination of intrinsic switching field distribution in perpendicular recording media: ΔH(M, ΔM) method (Karin A. Dahmen, Andreas Berger (nanoGUNE, Spain) and Student: Yang Liu) 448Kb
9/19/2007 Surprisingly similar scaling in and out of equilibrium: disordered magnets (Karin A. Dahmen and Student: Yang Liu) 932 Kb
9/19/2007 New Optimization Methods for Electronic Excited States (Todd J. Martínez) 1.3 MB

Outreach:

9/13/2007 Travel Award Program for Young Scientists (David Ceperley, PPT 668Kb)
9/14/2007 Summer School on Computational Materials Science (PPT 2.9MB)

2005 - 2006

All Highlights (.zip, 33.3MB) Posted 12/12/2006, 3:41pm

Research:

Accurate Semi-Empirical Quantum Chemistry via Evolutionary Algorithms (D. D. Johnson, T. J. Martinez, D.E. Goldberg; Graduate Students: K. Sastry, A. Thompson, J. Leiding, and J. Owens, PPT 400Kb) (Posted 9/29/2006)
Crackling Noise: From Magnets to Earthquakes (K. Dahmen, PPT 3.97MB) (Posted 11/2/2006)
Cyberinfrastructure for Computational Materials Science (J. Kim, PPT 834Kb) (Posted 11/2/2006)
Krylov Space Approximations for Materials Science Problems (E. de Sturler, et al.; PPT 536Kb) (Posted 9/28/2006)
Numerical Analysis Aspects of the Quantum Monte Carlo Method and Other Materials Computations (E. de Sturler, PPT 5.83MB) (Posted 11/2/2006)
Transporting Molecules and Ions Through Small Pores (E. Luijten, PPT 724Kb) (Posted 10/24/2006)

Research, presented by students:

Approach Toward Linear Time Quantum Monte Carlo: Talk (B. Clark, PPT 1 MB) (Posted 11/2/2006)
Atomistic-to-continuum coupling via a Spacetime Discontinuous Galerkin framework (B. Kraczek , PPT 1.7MB) (Posted 11/2/2006)
Fast and Accurate Reaction Dynamics via Multiobjective Genetic Algorithm Optimization of Semiempirical Potentials (K. Sastry and A. Thompson, PPT 1.6 MB, PDF 348Kb) (Posted 11/2/2006)
Generic Object Oriented Path Integral Code (B. Clark, PPT 1.4 MB) (Posted 11/2/2006)
Nonlinear Resonant Forcing of Dynamical Systems (G. Foster, PPT 228 Kb) (Posted 11/2/2006)
Spintronics in Coupled Triple Quantum Dots (J. Kim, PPT 2.5 MB) (Posted 11/2/2006)
Studying optical response with time dependent density functional theory (B. Levine, PPT 7.5 MB) (Posted 11/2/2006)
Surprisingly similar scaling in and out of equilibrium: random field Ising model (Y. Liu, PPT 7.9 MB) (Posted 11/2/2006) Video 1 and Video 2 (.mpg)

Education and Outreach:

Summer School on Computational Materials Science (T. Martínez, D. Ceperley, J. Kim; PPT 1.3MB) (Posted 9/28/2006, Updated 12/12/2006)
Travel Award Program for Young Scientists (D. Ceperley; PPT 864Kb) (Posted 9/29/2006)
Visitor Program (R. Martin; PPT 756Kb) (Posted 11/2/2006)

2004 - 2005

Research:

Accurate Quantum Chemistry via Machine-Learning & Evolutionary Algorithms (D. Johnson; PPT 169Kb ) (Posted 8/28/2005)
Dynamics of Disordered Nonequilibrium Systems: Hysteresis, Noise, and Domain Wall: Dynamics in Systems Ranging from Magnets to Earthquakes (K. Dahmen; PPT 18 3Kb ) (Posted 8/28/2005)
Electron Phonon Interactions in C28-derived Solids (R. Martin) PPT 140Kb (Posted 9/2/2005)
Hijacking Game Consoles for Molecular Modeling (T. Martinez; PPT 752Kb) (Posted 9/1/2005)
Multiscale Methods: Polymeric and Polyelectrolytic Materials (E. Luijten; PPT 149Kb ) (Posted 8/28/2005; updated 9/1/2005)
Nanoscale Patterning of Chemical Order Induced By Ion Beam Processing (P. Bellon; PPT 936Kb) (Posted 9/1/2005)
New Monte Carlo Method for Interacting Electrons in Quantum Dot Devices (R. Martin; 259Kb) (Posted 9/ 1/2005, Minor text updates 9/2/2005)
Quantum Monte Carlo Portal Development (J. Kim; PPT 364Kb) (Posted 9/1/2005)
Spintronics in Triple Quantum Dots (J.-P. Leburton, PPT 1.2MB ) (Posted 8/28/2005)
The Growth of Fractal Transportation Networks (A. Hubler; PPT 457Kb ) (Posted 8/28/2005, text updated 8/30/2005)

Education and Outreach:

Travel Award Program for Young Scientists (D. Ceperley; PPT 176Kb) (Posted 9/1/2005)
Summer School on Introduction to Computational Materials Science (D. Johnson, J. Kim, and R. Martin;PPT 1.4MB) (Posted 8/22/2005)
Understanding Complex Systems Symposium – UCS 2005 (A. Hubler; PPT 399Kb ) (Posted 8/28/2005)
The MCC Software Archive (PIs: J. Kim, D. D. Johnson, D.M. Ceperley, and R. M. Martin) PPT 591Kb (Posted 9/2/2005)

All Highlights (.zip, 6.8MB) Posted 9/2/2005, 5:41pm

2003 - 2004

Posted 9/21/2004; NSF DMR-0325939; * -- updated 10/2/2004; ** -- updated 10/13/2004 to include citation

Research:

Complexity of Small Silicon Self-Interstitial Defects (Jeongnim Kim) PPT 218Kb
Dynamics of Disordered Nonequilibrium Systems: Hysteresis, Noise, and Domain Wall Dynamics in Systems Ranging from Magnets to Earthquakes (Karin Dahmen) PPT 373Kb
Electron Phonon Interactions in C28-derived Molecular Solids** (N. A. Romero, J. Kim, and R. M. Martin) PPT 335Kb
Multiscaling using Genetic Programming* (D.D. Johnson, D.E. Goldberg, P. Bellon, and Student K. Sastry) PPT 180Kb
Multiscale Methods: Polymeric and Polyelectrolytic Materials (Erik Luijten and Students L. Guo and J. Liu) PPT 1.21MB
NanoScale Patterning of Chemical Order Induced by Ion Beams (Pascal Bellon and Student Jai Ye) PPT 1,100Kb
New Applications/Tools: Methods for TD-DFT Applications (R. M. Martin, J. R. Chelikowsky (U. Minn.), T. Martinez, D. Golberg, R. Haber, D.D. Johnson) PPT 477Kb
New Applications/Tools: New Monte Carlo Method for Device Simulation (Jean-Pierre Leburton) PPT 197KB
Portable Materials Simulation Toolkits (J. Kim, D. D. Johnson, D.M. Ceperley, and R. M. Martin) PPT 354Kb
Spintronics in Quantum Dots (J.P. Leburton and R.M. Martin) PPT 1.05MB

Education and Outreach:

The MCC Software Archive (additions and improvements) (A. Young; PIs: J. Kim, D. D. Johnson, D.M. Ceperley, and R. M. Martin) PPT 383Kb
REU: Computational Design and Understanding of Nitrogen-Steels (Students: M. Curtis (REU: Olins College), D. Biava (RA: UIUC) D.D. Johnson with H. Sehit oglu) PPT 369Kb
Summer School on Introduction to Computational Nanotechnology (Umberto Ravaioli) PPT 258Kb
(Posted 9/7/2004, Updated 9/21/2004)
Travel Award Program for Young Scientists (David Ceperley) PPT 220Kb
Understanding Complex Systems Symposium – UCS 2004 (Alfred Hübler and others) PPT 378Kb
Workshop on Recent Developments in Electronic Structure Methods (D. Ceperley, D. D. Johnson, R. Martin) PPT 1.21MB

Related material: research posters

Posted 6/28/2004, NSF DMR-0325939; view poster thumbnails

Computer Science and Scalable Methods for Materials Modeling.pdf (B. Levine, T. J. Martinez, E. de Sturler, S. Patel; E. de Sturler, Duane D. Johnson, Philippe Geubelle, Robert H. Dod ds, Misha Kilmer, Mike Parks, and Ben Kaap )1.9 MB
Multiscale Methods for Materials Science.pdf (P. Bellon, D.D. Johnson, D.E. Goldberg, and T.J. Martinez, Students: Kumara Sastry and Alexis L. Thompson P. Bellon, K. Dahmen, A. Hubler, and E. Luijten; Students: Kumara Sastry and Alexis L. Thompson P. Bellon, K. Dahmen, A. Hubler, and E. LuijtenStudents: Jia Ye, Robert White, Glenn Foster, and Lei Guo) 1.2MB
Materials Simulations Toolkits.pdf (Jeongnim Kim, D. M. Ceperley, R. M. Martin, D. D. Johnson, Students: J. Vincent and D. Das) 5MB
Nanoscale Structures and Devices.pdf (J. Coe, R. Haber. D. D. Johnson, B. Levine, R. M. Martin, T. J. Martinez, A. Toniolo, and I. Vasiliev; D. Das, J. N. Kim, J.P. Leburton, R. M. Martin an d L. Zhang) 1.4MB
Educational Outreach and Knowledge Transfer.pdf (D. D. Johnson, U. Ravaioli, D. M. Ceperley, A. Hübler, J. N. Kim) 11.2MB
Materials Computation Center -- Overview.pdf (MCC members) 11.2MB

Posted 6/28/2004, Funded by NSF DMR 03-12448