2004 NSF Division of Materials Research ITR Computational Workshop
June 17-19, 2004
Schedule of Presentations
Updated June 24, 2004, 2:10pm; Presentation links updated October 23, 2004, 1:04pm
Presentations will take place in Room 190 Engineering Sciences Building. Poster sessions will take place in the common area in front of the MRL Business Offices, 2nd floor.
Please note: When a presentation is offered in more than one format (such as both PDF and Powerpoint), please note that the Powerpoint is the original file. The PDFs have been provided for people who do not use Powerpoint, and may be different in appearance from the original files.
Thursday, June 17, 2004 | |
| Welcome Duane D. Johnson, UIUC | |
| TR and Cyberscience/Cyberinfrastructure Daryl Hess & Bruce Taggart, NSF Division of Materials Research/Materials Theory | |
CROSSCUTTING | |
| Materials Computation Center Duane D. Johnson & Richard Martin, UIUC 0325939_MCC.ppt (7.08 MB) | |
| Solution of Eigenvalue Problems for Multi-Scale Phenomena by Quantum Monte Carlo Methods Peter Nightingale, U Rhode Island 0218858_Solution_of.pdf (70k) | |
| Large-Scale Applications and Theory of Extremal Optimization Stefan Boettcher, Emory U | |
| Morning break | |
| Synchronization and Extreme Fluctuations on Networks, and Application to Scalable Parallel Discrete Event Simulations Gyorgy Korniss, Rensselaer Poly Tech, and Mark Novotny, Mississippi State U 0113049_Synchronization_and.pdf (1.11 MB) | |
| Simulating Extended Time and Length Scales Using Parallel Kinetic Monte Carlo and Parallel Accelerated Dynamics Jacques Amar, U Toledo 0219328_Simulating_Extended.ppt (214k) | |
ELECTRONIC STRUCTURE | |
| Large-Scale, Grid-Enabled Gaussian Orbital Implementation of Current Density and Spin Density Functional Theory for Ordered Systems Samuel Trickey, U Florida 0218957_UF-Trickey-smallITR.ppt (355k) | |
| Time-dependent density-functional-theory investigations of electron-hole Adolfo Eguiluz, U Tenn-Knoxville | |
| Computational Design of Strongly Correlated Materials Sergej Savrasov, New Jersey Inst of Tech, and Gabriel Kotliar, Rutgers U 0342290_Computational_Design.ppt (9.87 MB) | |
| Lunch | |
CROSSCUTTING | |
| Statistical Physics and Computational Complexity (Poster) Mark Bowick, Marchetti & Middleton, Syracuse U 0219292_Statistical_Physics.ppt (6.18 MB) | |
| Poster session Poster presenters | |
| Computer science and scaleable parallel methods for materials modeling (Poster) Todd Martinez, Eric de Sturler, UIUC 0325939_CompSciParallelMethod.pdf (2.05 MB) | |
| Large-Scale Applications and Theory of Extremal Optimization (Poster) Stefan Boettcher, Emory U 0312510_Large-Scale_Applications_post.pdf (1.62 MB) | |
| Multiscale Modeling Methods for Materials Science Pascal Bellon, Duane D. Johnson, David Goldberg, Todd Martinez, Karin Dahmen, Alfred Hubler, and Erik Luijten; Students: Kumara Sastry, Alexis Thompson, Jia Ye, Robert White, Glenn Foster, and Lei Guo, UIUC 0325939_CompSciParallelMethod.pdf (2.05 MB) | |
COMPUTATION MATERIALS | |
| Current DFT versus Ordinary DFT for Atomic Ground States in External Magnetic Fields (Poster) Wuming Zhu, Samuel Trickey, and Ashley Alford, U Florida 0218957_Current_DFT.pdf (192k) | |
CROSSCUTTING | |
| Modelling disease outbreaks in realistic urban social networks (Poster) Hasan Guclu, Rensselaer Polytech Inst 0113049_Modelling_disease.pdf (849k) | |
ELECTRONIC STRUCTURE | |
| Object-oriented Development of a Gaussian Basis DFT Code (Poster) Ashley Alford, U Florida | |
CROSSCUTTING | |
| Education Outreach and Knowledge-transfer (Poster) Duane D. Johnson, UIUC 0325939_OutreachAndNetworking.pdf (11.73 MB) | |
ELECTRONIC STRUCTURE | |
| Combining EDMFT with GW: Applications to Hubbard Model and Coulomb Ga (Poster) Ping Sun and Gabriel Kotliar, Rutgers University | |
CROSSCUTTING | |
| Nanoscale Structures & Devices (Poster) R. Martin, UIUC 0325939_NanoscaleStruc.pdf (1.51 MB) | |
| Stochastic Growth in a Small World and Applications to Scalable Parallel Discrete-Event Simulations (Poster) H. Guclu, B. Kozma, G. Korniss, M. Novotny, Z. Toroczkai, M. Hastings, and P. Rikvold, Rensselaer Polytech Inst and Mississippi State U 0113049_Stochastic_Growth.pdf (436k) | |
| Materials Simulation Toolkits (Poster) Jeongnim Kim, UIUC 0325939_MatSimToolkits.pdf (5.24 MB) | |
COMPUTATION MATERIALS | |
| NSF ITR Project: MatCASE (Materials Computation and Simulation Environment) Liu, Chen, Du & Raghavan, Pennsylvania State 0205232_NSF_ITR.ppt (6.7MB)0205232_NSF_ITR.pdf (23.8MB) | |
| High throughput ab initio computation and data mining for predicting materials properties Dane Morgan, MIT 0312537_High_throughput.ppt (1.91 MB) | |
| Computational design of novel multifunctional materials Nicola Spaldin, UCSB 0312407_Computational_design.pdf (1.90 MB) | |
| Multiscale models for microstructure evolution and response Robert Haber, UIUC 0121695_Multiscale_models.ppt (12.59 MB) | |
| Science and Software for Predictive Simulation of Chemo-Mechanical Phenomena in Real Materials Rodney Bartlett, Hai-Ping Cheng & Samuel Trickey, Florida 0325553_Science_and.ppt (8.37 MB) | |
| A Thermodynamic Density-Functional Theory of Static and Dynamic Correlations in Complex Solids Duane D. Johnson, UIUC 0314228_Johnson.ppt (940k) | |
| Afternoon break | |
COMPUTATION MECHANICS | |
| Physics-Based Modeling of Plastic Flow that Couples Atomistics of Unit Processes with Macroscopic Simulations John Bassani & Vaclav Vitek, U Pennsylvania 0219243_Physics-Based_Modeling.ppt (5.42 MB) | |
| Collaborative Research on Large-Scale Dislocation Dynamics Simulations for Computational Design of Semiconductor Thin Film Systems Nasr Ghoniem, UCLA 0113555_Collaborative_Research.ppt (1.21 MB) | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Monte Carlo simulation of spin injection and coherent transport in a heterstructure device with a Schottky source contact (Poster) Min Shen, Semion Saikin, Ming-C. Cheng, Vladimir Privman, Clarkson U 0121146_Monte_Carlo.pdf (496k) | |
| Poster Session/Discussion groups | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| Electronic and optical properties of Ge nanowires (Poster) A. Nduwimana, X.Q. Wang, L. Yang, X. Zhao, M. Y. Chou, Georgia Tech | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Optical control of exciton-polarons in organic semiconductors (Poster) Michael Katkov, Michigan State U | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| Vacancy Mediated Diffusion in Ni3Al (Poster) Raymond Tedstrom, M. S. Daw, C. Harris, Clemson U | |
| Energetics of Silicon Nanostructures on the Si (Poster) M. Yu, S.Y. Wu, and C.S. Jayanthi, U Louisville Res Fdn | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Electron spin decoherence due to interaction with nuclear spin bath (Poster) Semion Saikin, Clarkson U 0121146_Electron_spin.pdf (708k) | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| The Transfer Hamiltonian: A Tool For Large Scale Molecular Dynamics Simulations Using Quantum Mechanical Forces (Poster) DeCarlos E. Taylor, Keith Runge, Rodney J. Bartlett, U Florida | |
| Strain relaxation in epitaxial core-shell nanowire heterostructures (Poster) R. N. Musin, X. Q. Wang, Clark Atlanta U | |
| First-principles calculations of magnetic compounds and quantum dots (Poster) Xiangyang Huang and Jim Chelikowsky, U Minnesota-Twin Cities | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Decoherence Rate of Semiconductor Charge Qubit (Poster) Leonid Fedichkin and Arkady Fedorov, Clarkson U 0121146_decoherence_rate_semiconductor.pdf (851k) | |
Friday, June 18, 2004 | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| Institute for the Theory of Advanced Materials in Information Technology Jim Chelikowsky, U of Minnesota-Twin Cities, Steve Louie, UC Berkeley, Yousef Saad, U of Minnesota-Twin Cities, Renata Wentzcovitch, U of Minnesota-Twin Cities, Efthimios Kaxiras, Harvard U, Andreas Stathopoulos, William and Mary 0325218_Institute_for1.pdf (13.64 MB) | |
| Modeling & Simulation of Quantum Phenomena in Semiconductor Structures of Reduced Dimension Mei-Yin Chou, Uzi Landman, Georgia Tech, Cyrus Umrigar, Cornell U, & Xiao-Qian Wang, Clark Atlanta U 0205328_Chou_M.ppt (7.50 MB) | |
| Billion-Atom Multiscale Simulations of Nanosystems on a Grid Priya Vashishta, Rajiv Kalia & Aiichiro Nakano, USC [0244309_Billion_Atom.pdf (19.1MB)] | |
| A New Understanding of the Suppressed Tunneling Conductance in Multi-Wall Carbon Nanotubes Chakram Jathanyi & Wu, U Louisville Res Fdn 0112824_Jathanyi.ppt (1.65 MB) | |
| Simulations of Open Quantum Systems for Molecular Electronic Systems Christopher Roland & Celeste Sagui, NCSU 0312105_Simulations_of.ppt (3.46 MB) | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Evaluation of Decoherence for Quantum Control and Computing Vladimir Privman, Clarkson U 0121146_Evaluation_of.pdf (761k) | |
| Optical control of spin-spin interaction in doped semiconductors Carlo Piermarocchi, Michigan State U 0312491_Optical_control.pdf (377k) | |
| Morning break | |
CORRELATED SYSTEMS | |
| Study of complex nanoclustered states in magnetic and superconducting materials Elbio Dagotto, Univ of Tenn, Knoxville 0312333_Study_of.ppt (720k)0312333_Study_of.pdf (2.9MB) | |
| Quantum Cluster Simulations of Lower Dimensional Systems Mark Jarrell & Zhang, U Cincinnati 0113574_Jarrell.pdf (1.77MB) | |
| Quantum phase transitions in magnetic impurity problems Kevin Ingersent, Florida 0312939_Quantum_phase2.pdf (197k) | |
| Recent Progress in linear scaling Quantum Monte Carlo Algorithms Richard Scalettar and Zhaojun Bai, UC David 0313390_Recent_Progress.pdf (2.7MB) | |
| Lunch | |
COMPUTATION MATERIALS | |
| Optimization of phase diagram construction (Poster) Maria Emelianenko, Pennsylvania State | |
| Poster Sessions Poster presenters | |
COMPUTATION MECHANICS | |
| Dislocation dynamics in epitaxial thin films (Poster) E. Tan and Lizhi Sun, U Iowa | |
COMPUTATION MATERIALS | |
| Passive random walkers and global maxima of evolving surfaces (Poster) Terence Dubreus, Mark Novotny, and A. Kolakowska, Mississippi State U | |
| Structure and properties Silica bulk, surface, and wires (Poster) Cao-Chao, Lin-Lin Wang, Chun Zhang, Mao-Hua Du, and Hai-Ping Cheng, U Florida | |
| Analysis of an Iterative Perturbation Scheme for Solving Inhomogeneous Elasticity Problem (Poster) Peng Yu, Pennsylvania State U-University Park | |
| Computational Investigation of magnetism and piezoelectricity in wurtzite MnO (Poster) Priya Gopal and Nicola Spaldin, UCSA | |
| Dynamical multiscale approach to bridging classical and quantum interatomic potentials for the simulation of failure in amorphous SiO2 (Poster) Pierre Deymier and Ki-Dong Oh, U Arizona | |
| Modeling Solidification Microstructures (Poster) Jonathan Dantzig, Badrinarayan Athreya, Athony Chang, Laxmikant Kale, and Kai Wang, UIUC 0121695_ModelingSolidificationMicro.pdf (13.60 MB) | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| Lattice Vibrations in Silicon Nanowires (Poster) Li Yang, X.Y. Zhao and M.Y. Chou, Georgia Tech | |
COMPUTATION MATERIALS | |
| Spacetime Discontinuous Galerkin Methods in Materials Modeling (Poster) Robert Haber, UIUC 0121695_SDG_combined.pdf (24.78 MB) | |
| Ordering in multicomponent alloys: where do the atoms go and why? (Poster) Subhradip Ghosh, Daniel DeRoberts, Dominic Biava, Nikolai Zarkevich, Duane D. Johnson, UIUC 0314228_TDFT.pdf (476k) | |
| Toward hydrolytic weakening and stress corrosion cracking (Poster) Ting Zhu, Ju Li, Xi Lin, Sidney Yip, MIT | |
POLYMERS | |
| Development of Quantitative Coarse-Grained Simluation Models for Polyolefin Blends Sanat Kumar & Shekhar Garde, Rensselaer Polytech Inst 0313101_Development_of.ppt (3.5MB) | | |
| Development of a Simulation Tool to Model the Complex Dynamics in Reacting Monomer/Polymer Mixtures Anna Balazs, U Pittsburgh 0312115_MultiscaleModeling.ppt (7.72 MB) | |
INTERFACE WITH BIOLOGY | |
| Minimalist models and connections with large simulations for protein assembly and DNA recognition Yaakov Levy, Center for Theoretical Biological Physics | |
| Tools and Methods for Multiscale Biomolecular Simulation Celeste Sagui, Lee Pedersen, John Board & Jerry Bernholc, North Carolina State U 0121361_Tools_and1.ppt (3.88 MB) | |
| Afternoon Break | |
| Statistical Mechanics of Sloppy Models: Bacterial Cell-Cell Communication Josh Waterfall, Cornell U 0218475_Statistical_Mechanics2.ppt (1.23 MB) | |
| A Protocol for Computational Protein Design Chen Zeng, George Washington U, & Tang, NEC 0313129_A_Protocol.ppt (916k) | | |
| Ordering on Curved Surfaces Mark Bowick0219292_Statistical_Physics.ppt (5.9Mb) | |
| Poster Session/Discussion groups Poster presenters | |
CORRELATED SYSTEMS | |
| Quantum Monte Carlo study of planar quantum dots in magnetic fields (Poster) A. D. Guclu, C. J. Umrigar, and M. Y. Chou, Georgia Tech | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| ODCII-to-Egamma center interconversion in amorphous silica (Poster) Manuel Alemany and Jim Chelikowsky, U Minnesota-Twin Cites | |
QUANTUM COHERENCE CONTROL AND QIS | |
| Amplification and Relaxation of Electron Spin Polarization in Semiconductor Devices (Poster) Yuriy V. Pershyn, Clarkson U | |
INTERFACE WITH BIOLOGY | |
| Fast Accurate Evaluation of Protein Solvent Exposure (Poster) Naigong Zhang, George Washington U | |
| A Method for Consistent Embedding in QM/CM Simulations (Poster) Aditi Mallik, Keith Runge, James W. Dufty, U Florida | |
COMPUTATIONAL MATERIALS ON THE NANOSCALE | |
| TDLDA and many-body Green's function methods in organic molecules and clusters (Poster) Murilo Tiago and Jim Chelikowsky, U Minnesota-Twin Cites | |
| First-Principles Calculation of the Electronic Properties of Potassium-Covered Carbon Nanotubes (Poster) Alexander Tchernatinsky, U Louisville | |
| First-principles study of semiconductor nanowires: electronic and optical properties (Poster) Xinyuan Zhao, C. M. Wei, Li Yang, and M. Y. Chou, Georgia Tech | |
COMPUTATION MATERIALS | |
| Cobalt doping of a low-energy interface in TiO2 anatase (Poster) Rebecca Janisch, Sibylle Gemming, Nicola Spaldin and Michael Schreiber, UCSB | |
| Evolution of energetics of silica clusters and bulk from quantum calculations (Poster) Yao He, Ying-Xia Wan, Mao-Hua Du and Hai-Ping Cheng, U Florida | |
| Multiscale Methods for Microstructure Simulation (Poster) M. Bendsoe, J. Dantzig, R. Haber, D. Johnson, B. Kraczek, J. Norato, D. Tortorelli, C. Xia, et al, UIUC and Tech Univ Eindhoven 0121695_MultiscaleMethodsMicros.pdf (12.75 MB) | |
Saturday, June 19, 2004 | |
| Welcome and opening remarks Tom Weber, NSF Division of Materials Research CICS.ppt (274k) | |
| From ITR to Cyberscience/Cyberinfrastructure:
Where does the materials research computational community want to go?
Daryl Hess and Bruce Taggart, NSF Division of Materials Research/Materials Theory Hess_Taggart_itr-and-beyond-04.ppt (261k) | |
| Summary of science presented over the last two days of DMR/ITR CW&R: What is the science being done and what is on the horizon?
Panel Discussion: David Ceperley, UIUC, Moderator CI_ceperley.ppt (2.03 MB) | |
| Summary of MPS CI/CS workshop -- a view across MPS Mark Novotny, Mississippi State U, Richard Martin,UIUC Novotny_Cyberscience.pdf (611k) | |
| Morning break | |
| Discussion on Computational Science Opportunities: What Cyberinfrastructure does the Materials Research Community need? | |
| Closing Remarks | |
