Subject: Emerging Methods in CCM Workshop

From: Gerald Lushington <[email-masked]>
Date: Wed, 11 Apr 2001 10:06:26 -0400

The U.S. Army Research Laboratory Computational and Information
      Sciences Directorate and the Computational Chemistry and Materials
          CTA of the Programming Environment and Training program of
                   ARL MSRC are pleased to announce their

                         SECOND PET-CCM WORKSHOP ON

      EMERGING METHODS IN COMPUTATIONAL CHEMISTRY AND MATERIALS SCIENCE

                           Featuring sessions on:

                        Multiscale Materials Modeling
                    Mixed Quantum / Classical Techniques
                       Advanced Algorithm Development

                         Sheraton Four Points Hotel
                     980 Beards Hill Road, Aberdeen MD
                            May 31 - June 1, 2001

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AGENDA:

May 31

 8:00 a.m. - 8:20 a.m.        Registration, Coffee, etc.
 8:20 a.m. - 8:30 a.m.        Introductory Remarks
 8:30 a.m. - 12:00 p.m.       Multiscale Materials Modeling
    * Aiichiro Nakano (LSU) -- Scalable algorithms for large
      multiscale simulations of nanomaterials on a Grid
    * Thomas Beck (Cincinnati) -- Real Space Multiscale Methods
      in Density Functional Theory
    * William Curtin (Brown) -- Bridging Length Scales in
      Materials: Coupling Atomistic and Continuum Models of
      Dislocation Dynamics

 1:30 p.m. - 5:00 p.m.        Mixed Quantum / Classical
                              Techniques
    * Richard Friesner (Columbia) -- Mixed QM/MM Methods for
      Modeling Protein Active Site Chemistry
    * Darrin York (Minnesota) -- Multiscale Methods to Model
      Quantum Effects in Biological Systems
    * Kenneth Merz, Jr. (Penn State) -- Quantum Bioinformatics:
      Methods and Applications

June 1

8:30 a.m. - 10:30 a.m.       Advanced Algorithm Development I
    * Arthur Voter (LANL) -- Accelerated Molecular Dynamics
      Methods
    * Sidney Yip (MIT) -- Atomistic Measures of Materials
      Strength, Deformation and Toughness

 10:30 a.m. - 11:30 a.m.      Poster Session

 1:00 p.m. - 3:00 p.m.        Advanced Algorithm Development II
    * Brett Dunlap (NRL) -- An Introduction to Solid Harmonic
      Gaussian Density Functional Chemical Dynamics
    * Martin Head-Gordon (UC Berkeley) -- Fast Methods for
      Electronic Structure Calculations: Density Functional and
      Coupled Cluster Methods

 3:15 p.m. - 5:00 p.m.        DoD Perspectives on Chemistry/Materials Research
    * Raju Namburu (ARL) -- title to be announced 
    * Ruth Pachter (AFRL) -- title to be announced 
    * Michael Mehl (NRL) -- title to be announced 

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For more information and for online registration, please consults:
http://www.arl.hpc.mil/PET/cta/ccm/workshops/emerg01/index.html

THERE IS NO FEE FOR THIS WORKSHOP.

Participants are encouraged to present a poster on their research.
Abstracts should be received no later than May 15,2001. 

Please do not hesitate to contact us if there are any questions.
We look forward to seeing you in Aberdeen.

Margaret Hurley                  Gerald Lushington
ARL-CISD                         OSC / PET-CCM
Phone: 410-278-7591              Phone 614-292-6036
FAX : 410-297-9521               FAX 614-292-7168
e-mail: [email-masked]      e-mail: [email-masked]

----------------------------------------------------------------------
Gerald H. Lushington               Ph: 614-292-6036
Research Specialist                Fax: 614-292-7168
OSC / PET-CCM                      e-mail: [email-masked]
1224 Kinnear Road                  http://www.arl.hpc.mil/PET/cta/ccm
Columbus OH 43212-1163             http://www.asc.hpc.mil/PET/CCM