Research

With Computational Materials Science rapidly evolving and growing in importance, it is critical to develop algorithms in conjunction with new theoretical developments, modern computer science approaches, and real experiments, and to produce successful multidisciplinary work.

The themes within the area of Computational Materials Science in which the MCC encourages cooperative research amongst its members and affiliates are:

• Classical/Quantum Simulations and Photo-Chemistry
• Computer Science and Scaleable Parallel Multiscale Modeling of Mechanical Material Behavior
• Complex Systems and Phase Transformations
• MCC Outreach, Educational, and Service Activities

At a meeting in Fall 2005, Duane Johnson gave an overview of MCC (.ppt).

Classical/Quantum Simulations and Photo-Chemistry

Code Development: QMC++ and applications

Presentations

• Code Development: QMC++ and applications (Jeongnim Kim, 11/7/2005)

Highlight Slides

• Electron Phonon Interactions in C28-derived Solids (R. Martin) PPT 140Kb (Posted 9/2/2005)
• Quantum Monte Carlo Portal Development (J. Kim; PPT 364Kb) (Posted 9/1/2005)

Posters

• C 28-derived Molecular Solids: Structure, Doping & Electron-Phonon Interaction (.pdf)
• Excitations in Molecules and Nano-Clusters (.pdf and .ppt)
• New Monte Carlo Method for Interacting Electrons in Quantum Dot Devices (.pdf and .ppt)
• Open Source Code for Path Integral Monte Carlo (.pdf)
• Quantum Monte Carlo Simulation Tools: qmcPlusPlus (.pdf and .ppt)
• TBPW: A Modular Framework for Pedagogical Electronic Structure Codes (.pdf 84KB and .ppt 648KB) Posted 11/3/2005

Spintronics/Electronics in Quantum Dots

Presentations

• 11/7/2005 Spintronics/Electronics in Quantum Dots (.ppt), Richard Martin

Highlight Slides

• New Monte Carlo Method for Interacting Electrons in Quantum Dot Devices (R. Martin; 259Kb) (Posted 9/ 1/2005, Minor text updates 9/2/2005)
• Spintronics in Triple Quantum Dots (J.-P. Leburton, PPT 1.2MB ) (Posted 8/28/2005)

Posters

• Spintronics/Electronics in Quantum Dots (.pdf)

TD-DFT in Realtime

Presentations

• 11/7/2005 TD-DFT in Realtime (.ppt and .pdf) Presenter: Todd Martinez

Posters

• Double Excitations and Conical Intersections in Time-Dependent Density Functional Theory (.ppt and .pdf)
• Real Time Dynamics of Electrons with Coupled Gaussian Wavepackets (.pdf)
• New Model for Charge Distributions in Molecular Systems (.ppt and .pdf)

Complex Systems and Transformations

Dynamically Driven Systems

Presentations

• 11/7/2005 Dynamically Driven Systems (.ppt) Pascal Bellon

Highlight Slides

• 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)
• Nanoscale Patterning of Chemical Order Induced By Ion Beam Processing (P. Bellon; PPT 936Kb) (Posted 9/1/2005)
• The Growth of Fractal Transportation Networks (A. Hubler; PPT 457Kb ) (Posted 8/28/2005, text updated 8/30/2005)

Posters

• Crackling Noise and Random Field Ising Model at Finite Temperature (.pdf and .ppt)
• Nanoscale Patterning of Chemical Order in Irradiated Metallic Alloys (.pdf)
• Population Dynamics in Disordered Media (.pdf and .ppt)
• Spatial Structure of Avalanches in Random Field Ising Model (.pdf and .ppt)

Multiscale Methods: Multiscale Continuum-Atomistic Coupling

Presentations

• 11/7/2005 Multiscale Methods: Multiscale Continuum-Atomistic Coupling (.pdf) Presenter: Robert Haber

Highlight Slides

• N/A

Posters

• Multiscale Modeling: Continuum-Atomistic Coupling via Spacetime Discontinuous Galerkin Methods (.pdf)

Multiscale Methods: Polymeric and Polyelectrolytic Materials

Presentations

• 11/7/2005 Multiscale Methods: Polymeric and Polyelectrolytic Materials (.ppt) (Presenter: Erik Luijten)

Highlight Slides

• Multiscale Methods: Polymeric and Polyelectrolytic Materials (E. Luijten; PPT 149Kb ) (Posted 8/28/2005; u pdated 9/1/2005)

Posters

• Langevin Dynamics Study of Polymer Translocation through a Nanopore (.pdf)

Computer Science and Scalable Parallel Methods for Materials Modeling

Accurate Quantum Chemistry via Machine-Learning and Evolutionary Algorithms

Presentations

• 11/7/2005 Accurate Quantum Chemistry via Machine-Learning and Evolutionary Algorithms (.ppt), Duane Johnson

Highlight Slides

• Accurate Quantum Chemistry via Machine-Learning & Evolutionary Algorithms (D. Johnson; PPT 169Kb ) (Posted 8/28/2005)

Posters

• 11/7/2005 Multiscale Modeling Methods for Materials Science and Quantum Chemistry (.ppt)

CS Solvers and Materials Science

Presentations

• CS Solvers and Materials Science (.ppt), Eric de Sturler

Highlight Slides

• N/A

Posters

• Computer science-based approaches for the design of advanced materials (.pdf)

Playstation and IBM Cell Architecture

Presentations

• 11/7/2005 Playstation and IBM Cell Architecture (.ppt and .pdf), Todd Martinez

Highlight Slides

• Hijacking Game Consoles for Molecular Modeling (T. Martinez; PPT 752Kb) (Posted 9/1/2005)

Posters

• N/A

MCC Outreach, Educational, and Service Activities

Below are links to posters and presentations about MCC's outreach, educational, and service activities.

Summer schools, workshops, travel and visitor programs

Presentations

• 11/7/2005 Outreach: Summer schools, workshops, travel and visitor programs (.ppt) David Ceperley

Highlight Slides

• 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 8/22/2 005)
• Understanding Complex Systems Symposium – UCS 2005 (A. Hubler; PPT 399Kb ) (Posted 8/28/2005)

Posters

• Summer Schools (.pdf)
• Workshops and Symposia (.pdf)

Software Archive

Presentations

• 11/7/2005 Software Archive (.ppt), Duane Johnson

Highlight Slides

• The MCC Software Archive (PIs: J. Kim, D. D. Johnson, D.M. Ceperley, and R. M. Martin) PPT 591Kb (Posted 9/2/2005)