2004 NSF Division of Materials Research ITR Computational Workshop

June 17-19, 2004

Updated June 24, 2004

Summary

Image from calculaiton at 2004 NSF DMR ITR Meeting

Nearly two years ago, the Materials Theory program held a workshop to provide an open review of major computational research investments managed in the Division of Materials Research (DMR). The workshop included a poster session with broad participation of graduate students, postdoctoral research associates, and professors. The experience brought together researchers in diverse areas and was generally well received.

This June, Materials Theory will hold a similar review, focusing solely on grants made under the Information Technology Research, ITR, initiative. This year a session has been added on Saturday to discuss the emerging cyberinfrastucture (CI) needs of the computational materials theory community and future opportunities. This session provides useful input to NSF (see the Report of the National Science Foundation Blue-Ribbon Advisory Panel on Cyberinfrastructure).

The review will be held at the Frederick Seitz Materials Research Laboratory and the Materials Computation Center at the University of Illinois Urbana-Champaign (see map below). Main talks will be in ESB Auditorium (signs will be posted).

Presentation Archive

Presentations are provided by the participants of NSF Division of Materials Research ITR Computational Workshop. Please upload vu-graphs of your presentation by June 10, 2004. The vu-graphs will be archived by MCC. The presentation files are linked from the Schedule, next to the presentation or poster.

Agenda

Day 1-2 (Thursday and Friday): The first two days of the workshop will highlight the exciting science supported by current NSF Information Technology Research grants managed by the Materials Theory program in the Division of Materials Research. The Thursday/Friday presentations will be of interest to PIs, postdocs, and students.

Day 3 (Saturday): The third day of the workshop will be devoted to discussing and identifying cyberinfrastructure needs to support the scientific aspirations (the "cyberscience") of the materials theory community. The Saturday presentations will be of interest primarily to the PIs, co-PIs, and postdocs; student attendance is not required. The workshop will end around 1pm.

Presentations will take place in Room 190 Engineering Sciences Building. Poster sessions will be held in the common area in front of the MRL Business Office.

Registration

There is a registration fee of $30 per person (including postdocs and students). It can be paid at the Review Site, preferably by check payable to the University of Illinois.

All participants should complete the online Registration Form by May 21, 2004.

Registration hours are 4-6pm, Wednesday, June 16, 2004 at the MRL Business Office. Late registration begins at 7:30am, Thursday, June 17, 2004. The Business Office is located on the second floor of MRL.

Contact Information

General Information:

MCC:

NSF:

Travel Information and Directions to the Review Site

Champaign's Willard Airport (CMI) is about 8 miles from the University campus and is serviced by American/TWA and Continental.

Chicago has easy access to O'Hare and Midway Airports. Chicago is about 140 miles from Champaign, a 2.5-hour drive or LEX shuttle ride.

Indianapolis, IN is about 120 miles from Champaign, a 2-hour drive or LEX shuttle ride.

Maps:

  • Map of Champaign-Urbana (PDF): shows local restaurants and attractions
  • Workshop Site and surrounding buildings (PDF): shows workshop location in context of north part of UIUC campus.
    The workshop will take place in the Frederick Seitz Materials Research Laboratory (MRL) and in the Engineering Sciences Building (ESB). The north part of MRL joins ESB on the second and third floors; the MRL Business Office is located on the second floor. The south part of MRL joins Loomis Laboratory, which houses the Physics Department.
  • UIUC Campus Maps

Housing Information

Eastland Suites

1907 N. Cunningham Ave., Urbana, (217) 367-8331. PIs are responsible for making their own hotel arrangements. MCC has reserved a block of rooms under the Group Code NSF-ITR. The rates are $75/night for a single person and $85/night for a double. The hotel rate includes a full breakfast on Thursday and Friday, and continental breakfast on Saturday and Sunday. Please reserve your hotel room by May 27, 2004.

Transportation to and from the review site will be provided.

Student/Postdoc Housing

Graduate students and postdocs may stay at Daniels Hall, which is UIUC graduate housing, at no charge. (MCC & NSF will cover the $38/night fee for the evenings of the June 16-18.) Daniels Halls is adjacent to Workshop building. Rooms in Daniels Hall are large doubles; there is a bathroom in each room. Single rooms can be arranged for medical or special considerations; please indicate any special requirements on the Registration Form.

The MRL Office reserves rooms at Daniels Hall when you register for the Workshop, using the check-in and check-out dates you supplied. Graduate students and postdocs who need housing should register online by May 25, 2004.

Students and postdocs can rent parking spaces from the front desk at Daniels Hall. Each parking spot costs $6.00 per day, and must be paid for in cash.

Meals

Boxed lunches will be provided on Thursday and Friday, to all workshop participants. For other meals, students and postdocs can purchase individual meal tickets across the street at Illinois Street Residence Dining Hall. (A breakfast ticket costs $6.25, and covers a full breakfast.)

Travel Support

PIs are expected to cover their own costs. Students and post-docs can request travel support when they complete the Registration Form, by indicating their expected travel expenses. Actual and reasonable costs up to $600 per student or postdoc, depending on point of origin, are eligible for reimbursement. (We will try to ensure that each grant has one slot available if they choose to apply, and, after that, the priority is to poster presenters.) Individuals are responsible for their own meals. Please remember to keep all receipts for meals, parking, and other expenses. Students and postdocs will receive reimbursement forms when they check in at the workshop.

Poster Presentations

Poster IllustrationThe posters will be displayed in the common area in front of the MRL Business and Adminstrative Offices. Posters may be up to 4' x 4'. There is a pinbar about 7' from the floor, where presenters can attach large posters with pins at the top of the poster. Sticky dots will be provided for speakers who want to attach posters directly on the wall. There will be electrical power available at the poster sessions for presentations who plan to use their laptops to supplement the printed posters during their presentations, but there will not be Internet access.

Small-sized ITRs may have 1 poster presentation. Mid- and large-sized ITRs may have up to 5 posters.

Please note: the poster session list is now closed--no more poster sessions may be added after June 10, 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.

Thursday | Friday | Saturday

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
8:00-8:15 am Welcome
Duane D. Johnson, UIUC
8:30-9:00 am TR and Cyberscience/Cyberinfrastructure
Daryl Hess & Bruce Taggart, NSF Division of Materials Research/Materials Theory
CROSSCUTTING
9:00-9:30 am Materials Computation Center
Duane D. Johnson & Richard Martin, UIUC
[0325939_MCC.ppt (7.08 MB) | 0325939_MCC.pdf (17.3 MB)]
9:30-9:45 am Solution of Eigenvalue Problems for Multi-Scale Phenomena by Quantum Monte Carlo Methods
Peter Nightingale, U Rhode Island
[0218858_Solution_of.pdf (70k)]
9:45-10:00 am Large-Scale Applications and Theory of Extremal Optimization
Stefan Boettcher, Emory U
[0312510_Large-Scale_Applications.sxi (10.24 MB) | 0312510_Large-Scale_Applications.pdf (1.21 MB)]
10:00-10:30 am Morning break
10:30-10:45 am 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)]
10:45-11:00 am Simulating Extended Time and Length Scales Using Parallel Kinetic Monte Carlo and Parallel Accelerated Dynamics
Jacques Amar, U Toledo
[0219328_Simulating_Extended.ppt (214k) | 0219328_Simulating_Extended.pdf (480k)]
ELECTRONIC STRUCTURE
11:15-11:30 am 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) | 0218957_UF-Trickey-smallITR.pdf (1.8M)]
11:30-11:45 am Time-dependent density-functional-theory investigations of electron-hole
Adolfo Eguiluz, U Tenn-Knoxville
11:45-12:00 pm 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) | 0342290_Computational_Design.pdf (5.8 MB)]
12:00-1:00 pm Lunch
CROSSCUTTING
Statistical Physics and Computational Complexity (Poster)
Mark Bowick, Marchetti & Middleton, Syracuse U
[0219292_Statistical_Physics.ppt (6.18 MB) | 0219292_Statistical_Physics.pdf (11.1 MB)]
1:00-2:30 pm 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)]
1:00-2:30 pm 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
1:00-2:30 pm 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
2:30-3:00 pm 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)]
3:00-3:15 pm High throughput ab initio computation and data mining for predicting materials properties
Dane Morgan, MIT
[0312537_High_throughput.ppt (1.91 MB) | 0312537_High_throughput.pdf (1.6 MB)]
3:15-3:30 pm Computational design of novel multifunctional materials
Nicola Spaldin, UCSB
[0312407_Computational_design.pdf (1.90 MB)]
3:30-4:00 pm Multiscale models for microstructure evolution and response
Robert Haber, UIUC
[0121695_Multiscale_models.ppt (12.59 MB) | 0121695_Multiscale_models.pdf (3.8 MB)]
4:00-4:30 pm 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) | 0325553_Science_and.pdf (12.3 MB)]
4:30-4:45 pm A Thermodynamic Density-Functional Theory of Static and Dynamic Correlations in Complex Solids
Duane D. Johnson, UIUC
[0314228_Johnson.ppt (940k) | 0314228_Johnson.pdf (2.6M)]
4:45-5:00 pm Afternoon break
COMPUTATION MECHANICS
5:00-5:15 pm 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) | 0219243_Physics-Based_Modeling.pdf (5.2 MB)]
5:15-5:30 pm 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) | 0113555_Collaborative_Research.pdf (2 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)]
5:30-7:00 pm 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
8:30-9:00 am 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)]
9:00-9:30 am 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) | 0205328_Chou_M.pdf (6 MB)]
9:30-9:45 am Billion-Atom Multiscale Simulations of Nanosystems on a Grid
Priya Vashishta, Rajiv Kalia & Aiichiro Nakano, USC
[0244309_Billion_Atom.pdf (19.1MB)]
9:45-10:00 am 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) | 0112824_Jathanyi.ppt (3.8 MB)]
10:00-10:15 am Simulations of Open Quantum Systems for Molecular Electronic Systems
Christopher Roland & Celeste Sagui, NCSU
[0312105_Simulations_of.ppt (3.46 MB) | 0312105_Simulations_of.pdf (3.8 MB)]
QUANTUM COHERENCE CONTROL AND QIS
10:15-10:45 am Evaluation of Decoherence for Quantum Control and Computing
Vladimir Privman, Clarkson U
[0121146_Evaluation_of.pdf (761k)]
10:45-11:00 am Optical control of spin-spin interaction in doped semiconductors
Carlo Piermarocchi, Michigan State U
[0312491_Optical_control.pdf (377k)]
11:00-11:15 am Morning break
CORRELATED SYSTEMS
11:30-11:45 am 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)]
11:45-12:00 pm Quantum Cluster Simulations of Lower Dimensional Systems
Mark Jarrell & Zhang, U Cincinnati
[0113574_Jarrell.pdf (1.77MB)]
12:00-12:15 pm Quantum phase transitions in magnetic impurity problems
Kevin Ingersent, Florida
[0312939_Quantum_phase2.pdf (197k)]
12:15-12:30 pm Recent Progress in linear scaling Quantum Monte Carlo Algorithms
Richard Scalettar and Zhaojun Bai, UC David
[0313390_Recent_Progress.pdf (2.7MB)]
12:30-1:30 pm Lunch
COMPUTATION MATERIALS
Optimization of phase diagram construction (Poster)
Maria Emelianenko, Pennsylvania State
1:30-3:00 pm 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
3:00-3:15 pm Development of Quantitative Coarse-Grained Simluation Models for Polyolefin Blends
Sanat Kumar & Shekhar Garde, Rensselaer Polytech Inst
[0313101_Development_of.ppt (3.5MB) | 0313101_Development_of.pdf (5.3MB)]
3:15-3:30 pm 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) | 0312115_MultiscaleModeling.pdf (5.1 MB)]
INTERFACE WITH BIOLOGY
3:30-4:00 pm Minimalist models and connections with large simulations for protein assembly and DNA recognition
Yaakov Levy, Center for Theoretical Biological Physics
4:00-4:30 pm 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)]
4:30-4:45 pm Afternoon Break
4:45-5:00 pm Statistical Mechanics of Sloppy Models: Bacterial Cell-Cell Communication
Josh Waterfall, Cornell U
[0218475_Statistical_Mechanics2.ppt (1.23 MB) | 0218475_Statistical_Mechanics2.pdf (3.5 MB)]
5:00-5:15 pm A Protocol for Computational Protein Design
Chen Zeng, George Washington U, & Tang, NEC
[0313129_A_Protocol.ppt (916k) | 0313129_A_Protocol.pdf (7.4MB)]
5:15-5:30 pm Ordering on Curved Surfaces
Mark Bowick, Syracuse U
[
0219292_Statistical_Physics.ppt (5.9Mb) | 0219292_Statistical_Physics.pdf (11.1Mb)]
5:30-7:00 pm 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
8:30-8:45 am Welcome and opening remarks
Tom Weber, NSF Division of Materials Research
[CICS.ppt (274k) | CICS.pdf (2.3MB)]
8:45-9:00 am 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) | Hess_Taggart_itr-and-beyond-04.pdf (756K)]
9:00-9:45 am 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) | CI_ceperley.pdf (756K)]
9:45-10:35 am Summary of MPS CI/CS workshop -- a view across MPS
Mark Novotny, Mississippi State U, Richard Martin,UIUC
[Novotny_Cyberscience.pdf (611k)]
10:35-10:50 am Morning break
10:50-12:00 pm Discussion on Computational Science Opportunities: What Cyberinfrastructure does the Materials Research Community need?
12:30-1:00 pm Closing Remarks

Participant List

June 17-19, 2004

Title First name Last name Category Email Email Part 2
Phone Institution Department
Prof. A. Alan Middleton co-pi aam syr.edu
315 443 2408 Syracuse University Physics
  Aditi Mallik graduate student aditi phys.ufl.edu
352-5146542 University of Florida Physics
Prof. Adolfo Eguiluz pi eguiluz utk.edu
865-974-9642 U of Tennessee Knoxville Physics And Astronomy
  Alexander Tchernatinsky graduate student alextc pinkfloyd.physics.louisville.edu
502-314-0471 U of Louisville Physics
  Alexis Nduwimana graduate student gtg804c prism.gatech.edu
404-421-1252 GA Tech Res Corp - GIT Physics
Prof. Anna Balazs pi balazs1 engr.pitt.edu
412-648-9250 U of Pittsburgh Chemical & Petroleum Engineering
Mr. Anthony Chang graduate student a-chang3 uiuc.edu
U of Ill Urbana-Champaign Mechanical And Industrial Engineering
Mr. Badri Athreya graduate student bathreya uiuc.edu
217-244-6000 U of Ill Urbana-Champaign Mechanical Engineering
Mr. Brent Kraczek graduate student kraczek uiuc.edu
217-244-8487 U of Ill Urbana-Champaign Physics
Dr. Bruce Taggart other gtaggart nsf.gov
703.292.4941 NSF Division Of Materials Research
Prof. Carlo Piermarocchi pi carlo pa.msu.edu
517 3559200 x2231 Michigan State University Physics And Astronomy
Prof. Celeste Sagui pi sagui unity.ncsu.edu
919-515-3111 North Carolina State U Physics
Prof. Chakram Jayanthi pi csjaya01 gwise.louisville.edu
U of Louisville Res Fdn Physics
  CHAO CAO graduate student cao qtp.ufl.edu
University of Florida Physics Department
Prof. Chen Zeng pi chenz gwu.edu
202-994-6481 George Washington Univ Physics Department
  Chris Fischer graduate student ccfisch mit.edu
6176805570 MIT Department Of Materials Science And Engineering
Prof. Christopher Roland pi roland gatubela.physics.ncsu.edu
919-515-3170 North Carolina State U Physics
  Chunguang Xia graduate student cxia uiuc.edu
217-333-4930 U of Ill Urbana-Champaign TAM
Dr. Dane Morgan co-pi dmorgan mit.edu
617-252-1507 MIT Materials Science And Engineering
Prof. Daniel Tortorelli co-pi dtortore uiuc.edu
217 333 5991 U of Ill Urbana-Champaign Mechanical And Industrial Engineering
Mr. Daniel Roberts graduate student derobrts uiuc.edu
2172448487 U of Ill Urbana-Champaign Physics
Dr. Daryl Hess other dhess nsf.gov
NSF Division Of Materials Research
Prof. David Ceperley other ceperley uiuc.edu
217-244-0646 U of Ill Urbana-Champaign Physics/NCSA
Dr. DeCarlos Taylor postdoc taylor qtp.ufl.edu
352-392-6713 University of Florida Chemistry
  Dominic Biava graduate student d_biava yahoo.com
217-898-0454 U of Ill Urbana-Champaign Physics
Prof. Duane Johnson pi duanej uiuc.edu
217 265-0319 U of Ill Urbana-Champaign Materials Science and Engineering
Prof. Elbio Dagotto co-pi dagotto magnet.fsu.edu
University of Tennessee Physics
Prof. Eric De Sturler co-pi sturler cs.uiuc.edu
217-244-6720 U of Ill Urbana-Champaign Computer Science
Prof. Frank Harris other harris qtp.ufl.edu
352-392-1597 University of Florida Chemistry
Prof. Gyorgy Korniss pi korniss rpi.edu
518 276-2555 Rensselaer Polytechnic Institute Physics
Prof. Hai-Ping Cheng pi cheng qtp.ufl.edu
352-392-6256 University of Florida Physics
Mr Hasan Guclu graduate student gucluh rpi.edu
5182763673 Rensselaer Polytech Inst Physics
Dr. J. Ashley Alford postdoc alford qtp.ufl.edu
352 392 6711 University of Florida QTP, Dept. Of Physics
Prof. Jacques Amar pi jamar physics.utoledo.edu
419-530-2259 University of Toledo Physics & Astronomy
Dr. Jan H. Meinke postdoc meinke phy.syr.edu
315-443-3884 Syracuse University Physics
Mr. Jayandran Palaniappan graduate student palanppn uiuc.edu
217 333 4930 U of Ill Urbana-Champaign Theoretical And Applied Mechanics
Dr. Jeongnim Kim co-pi jnkim ncsa.uiuc.edu
217-244-6319 U of Ill Urbana-Champaign NCSA And MCC
  Jia Ye graduate student jiaye uiuc.edu
244-8678 U of Ill Urbana-Champaign Matse
Prof. Jim Chelikowsky pi jrc msi.umn.edu
612 625 4837 U of Minnesota-Twin Cities Chemical Engineering And Materials Science
Prof. Jonathan Dantzig pi dantzig uiuc.edu
217-333-4107 U of Ill Urbana-Champaign Mechanical & Industrial Engineering
  Joshua Waterfall graduate student jjw36 cornell.edu
607-255-6071 Cornell University-Endowed Physics
  Julian Norato graduate student noratoes uiuc.edu
U of Ill Urbana-Champaign Mechanical And Industrial Engineering
  Katarina Jegdic graduate student kjegdic math.uiuc.edu
217-244-1967 U of Ill Urbana-Champaign Mathematics
Dr. Keith Runge other runge qtp.ufl.edu
University of Florida Quantum Theory Project
Prof. Kevin Ingersent pi ingersent phys.ufl.edu
352 392 8748 University of Florida Department Of Physics
Prof. Laxmikant Kale other kale uiuc.edu
217 244 0094 U of Ill Urbana-Champaign Computer Science
  Lei Guo graduate student leiguo uiuc.edu
217-244-0189 U of Ill Urbana-Champaign Materials Science & Engineering
Dr. Leonid Fedichkin postdoc leonid clarkson.edu
315-268-3781 Clarkson University Physics
  Li Yang graduate student gt5409a prism.gatech.edu
404-894-0892 GA Tech Res Corp - GIT School Of Physics
  Lingxiao Zhang graduate student lzhang7 uiuc.edu
U of Ill Urbana-Champaign ECE
Prof. Lizhi Sun pi lizhi-sun uiowa.edu
319-384-0830 University of Iowa Civil Engineering
Prof. Long-Qing Chen co-pi lqc3 psu.edu
814-863-8101 PA St U University Park Materials Science And Engineering
Dr. Manuel Alemany postdoc alemanym msi.umn.edu
612 625 0392 U of Minnesota-Twin Cities Department Of Chemical Engineering And Materials Science
  Maria Emelianenko graduate student emeliane math.psu.edu
PA St U University Park Mathematics
Prof. Mark Novotny co-pi man40 ra.msstate.edu
1-662-325-2688 Mississippi State University Department Of Physics And Astronomy
Prof. Mark Bowick pi bowick physics.syr.edu
3154435979 Syracuse University Physics
Prof. Mark Jarrell pi jarrell physics.uc.edu
513-556-0515 U of Cincinnati Physics
Dr. Matthew Glossop postdoc glossop phys.ufl.edu
352 392 0310 University of Florida Physics
Prof. Mei-Yin Chou pi meiyin.chou physics.gatech.edu
404-894-4688 Georgia Institute of Technology School Of Physics
Prof. Michael Garland co-pi garland cs.uiuc.edu
217-244-5970 U of Ill Urbana-Champaign Computer Science
  Michael Katkov graduate student katkov pa.msu.edu
517 355 9200 x2231 Michigan State University Physics And Astronomy
Mr. Min Shen graduate student shenm clarkson.edu
Clarkson University Electrical And Computer Engineering
Dr. Ming Yu postdoc ming.yu gwise.louisvill.edu
502-852-7754 U of Louisville Res Fdn Physics
  Morgan Hawker graduate student hawker uiuc.edu
217-244-0883 U of Ill Urbana-Champaign TAM
Dr. Murilo Tiago postdoc mtiago msi.umn.edu
612-625-0392 U of Minnesota-Twin Cities Chemical Engineering And Materials Science
Dr. Naigong Zhang postdoc ngzhang gwu.edu
202-994-6481 George Washington Univ Physics Department
Prof. Nasr Ghoniem pi ghoniem ucla.edu
310-825-4866 U of Cal Los Angeles Mechanical Engineering
Mr. Nichols Romero graduate student nromero uiuc.edu
2173336108 U of Ill Urbana-Champaign Physics
Prof. Nicola Spaldin pi nicola mrl.ucsb.edu
805 893 7920 U of Cal Santa Barbara Materials
Prof. Pascal Bellon co-pi bellon uiuc.edu
265-0284 U of Ill Urbana-Champaign Materials Science And Engineering
Dr. Peng Yu postdoc pyu math.psu.edu
814-865-0326 PA St U University Park Math
Prof. Peter Nightingale pi nigh phys.uri.edu
401 874-5882 U of Rhode Island Physics
Mr. Peter Siegel other cio uiuc.edu
217-333-3303 Unviersity of Illinois at Urbana-Champaign Office Of The CIO
Prof. Pierre Deymier other deymier u.arizona.edu
University of Arizona Materials Science And Engr.
Dr. Ping Sun postdoc psun physics.rutgers.edu
732-445-4604 Rutgers Univ New Brunswick Department Of Physics And Astronomy
Ms Priya Gopal graduate student priyag mrl.ucsb.edu
805-893-7934 U of Cal Santa Barbara Materials
Prof. Priya Vashishta pi priyav usc.edu
213-821-2663 U of Southern California Collaboratory For Advanced Computing & Simulations
Prof. Rajiv Kalia pi rkalia usc.edu
213-821-2658 U of Southern California Collaboratory For Advanced Computing & Simulations
Dr. Ravi Chinnappan postdoc rchinnap ford.com
313-248-9801 PA St U University Park Materials Science And Engineering
Mr. Raymond Tedstrom graduate student rtedstr clemson.edu
864-710-2466 Clemson University Physics & Astronomy
  Reza Abedi graduate student rabedi uiuc.edu
2172448040 U of Ill Urbana-Champaign Theoretical And Applied Mechanics
Prof. Richard Martin pi rmartin uiuc.edu
217-333-4229 U of Ill Urbana-Champaign Physics
Prof. Richard Scalettar pi scalettar physics.ucdavis.edu
5307549105 U of Cal Davis Physics
Prof. Robert Haber pi r-haber uiuc.edu
217 333-3826 U of Ill Urbana-Champaign Theortical & Applied Mechanics
Dr. Rodney J. Bartlett pi rjbpa qtp.ufl.edu
352-392-7545 University of Florida Quantum Theory Project
Dr. Ryza Musin postdoc r.musin usa.net
404-880-6059 GA Tech Res Corp - GIT Clark Atlanta University
Prof. Samuel Trickey pi trickey qtp.ufl.edu
352-392-1597 University of Florida Physics And Chemistry
Mr. Sandeep Jain graduate student jains2 rpi.edu
518-276-3031 Rensselaer Polytech Inst Department Of Chemical & Biological Engineering
Dr. Sanjay Khare postdoc skhare uiuc.edu
217-333-0662 UIUC Materials Science And Engineering
Dr. Semion Saikin postdoc saikin clarkson.edu
Clarkson University Physics
Prof. Sergej Savrasov pi savrasov njit.edu
973-5965456 New Jersey Institute of Technology Physics
Prof. Shi-Yu Wu co-pi sywu0001 gwise.louisville.edu
U of Louisville Res Fdn Physics
  Shuo-Heng Chung graduate student schung6 uiuc.edu
217-332-4963 U of Ill Urbana-Champaign Computer Science
Prof. Stefan Boettcher pi sboettc emory.edu
404-727-4298 Emory University Physics
Dr. Subhradip Ghosh postdoc subhra uiuc.edu
2173336584 U of Ill Urbana-Champaign Materials Science And Engineering
Mr. Terrance Dubreus graduate student terrance erc.msstate.edu
662-648-9949 Mississippi State University Physics
Dr. Ting Zhu postdoc zhut mit.edu
6174967107 Harvard University Division Of Engineering And Applied Sciences
Prof. Todd Martinez co-pi tjm spawn.scs.uiuc.edu
217-333-1449 U of Ill Urbana-Champaign Chemistry
Dr. Tom Weber other tweber nsf.gov
NSF Division Of Materials Research
  Vikranth Racherla graduate student vikranth seas.upenn.edu
2158985346 U of Pennsylvania Mechanical Engineering And Applied Mechanics
Prof. Vladimir Privman pi privman clarkson.edu
315-268-3891 Clarkson University Physics
Mr. Wuming Zhu graduate student zhu qtp.ufl.edu
University of Florida Physics
Dr. Xiangyang Huang postdoc xhuang msi.umn.edu
612 625-0392 U of Minnesota-Twin Cities Chemical Engineering And Materials Science
Dr. Xinyuan Zhao postdoc ph279xz prism.gatech.edu
4048940892 GA Tech Res Corp - GIT School Of Physics
Dr. Yao He postdoc yao qtp.ufl.edu
352-392-6711 University of Florida Department Of Physics
Mr. Yong Fan graduate student yongfan uiuc.edu
217-244-1664 U of Ill Urbana-Champaign Theory And Applied Mechanics
Prof. Yousef Saad pi saad cs.umn.edu
U of Minnesota-Twin Cities Computer Science
  Yuan Zhou graduate student yuanzhou uiuc.edu
217-333-5221 U of Ill Urbana-Champaign Computer Science
Dr. Yunsic Shim postdoc yshim physics.utoledo.edu
419-530-2651 University of Toledo Physics & Astronomy
Dr. Yuriy Pershyn postdoc pershyn clarkson.edu
315 268 3781 Clarkson University CQDT