Subject: Emerging Methods for CCM Workshop

From: Gerald Lushington <[email-masked]>
Date: Thu, 1 Mar 2001 13:15:28 -0500

WORKSHOP ON EMERGING METHODS FOR COMPUTATIONAL CHEMISTRY AND MATERIALS SCIENCE
Sheratons Four Points, Aberdeen MD, May 31 - June 1, 2001

We would like to welcome all interested government, industrial and academic
researchers to PET-CCM's second Emerging Methods workshop.  Building on the
success of our 1999 incarnation off this event, we have assembled an excellent
slate of speakers covering topics in the fields of:

  - Multiscale Materials Modeling
  - Mixed Quantum/Classical Simulations
  - Advanced Algorithm Development

for a two day affair in Aberdeen MD.  Attendance at the event is free for all,
but we would ask all interested parties to please register online at:

      http://www.arl.hpc.mil/PET/cta/ccm/workshops/emerg01/reg.html

AGENDA:

THURSDAY A.M. (MAY 31)  MULTISCALE MATERIALS MODELING

 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. - 9:20 a.m.   "Scalable algorithms for large multiscale simulations
                          of nanomaterials on a Grid"  Aiichiro Nakano (LSU)
                           
 9:20 a.m. - 10:10 a.m.  "Real-Space Multiscale Methods in Density
                          Functional Theory"  Thomas Beck (Cincinnati) 

10:10 a.m. - 10:30 a.m.   break

10:30 a.m. - 11:20 a.m.  "Bridging Length Scales in Materials:  Coupling
                          Atomistic and Continuum Models of Dislocation 
                          Dynamics"  William Curtin (Brown)

11:20 a.m. - 12:00 p.m.   round table discussion

12:00 p.m. - 1:30 p.m.    lunch  

THURSDAY P.M. (MAY 31)  MIXED QUANTUM / CLASSICAL TECHNIQUES:

 1:30 p.m. - 2:20 p.m.   "Mixed QM/MM Methods for Modeling Protein Active Site
                          Chemistry"  Richard Friesner (Columbia) 

 2:20 p.m. - 3:10 p.m.   "Multi-scale Methods to Model Quantum Effects in
                          Biological Systems"  Darrin York (Minnesota) 

 3:10 p.m. - 3:30 p.m.    break

 3:30 p.m. - 4:20 p.m.   "Quantum Bioinformatics: Methods and
                          Applications"  Kenneth Merz, Jr. (Penn State)

 4:20 p.m. - 5:00 p.m.    round table discussion

FRIDAY A.M. (MAY 31)  ADVANCED ALGORITHM DEVELOPMENT I:

 8:30 a.m. - 9:20 a.m.   "Accelerated Molecular Dynamics Methods"
                          Arthur Voter (LANL) 

 9:20 a.m. - 10:10 a.m.  "Atomistic Measures of Materials Strength,
                          Deformation and Toughness"  Sidney Yip (MIT)

10:10 a.m. - 10:30 a.m.   round table discussion

10:30 a.m. - 11:30 a.m.   poster session

11:30 a.m. - 1:00 p.m.    lunch

FRIDAY P.M. (MAY 31)  ADVANCED ALGORITHM DEVELOPMENT II:

 1:00 p.m. - 1:50 p.m.   "An Introduction to Solid-Harmonic-Gaussian Density
                          Functional Chemical Dynamics"  Brett Dunlap (NRL) 

 1:50 p.m. - 2:40 p.m.   "Fast methods for electronic structure calculations:
                          Density Functional and Coupled Cluster Methods"
                          Martin Head-Gordon (UC Berkeley) 

 2:40 p.m. - 3:00 p.m.    round table discussion

We are also planning to have a social event (informal supper and refreshments)
on the evening of the 31st at Swan Harbor.  People interested in participating
in this event should please indicate this fact on their registration form, and
bring along a $10.00 fee (per person) which will cover part of the cost of the
transportation, meal and refreshments to be served.  

For more information on all of the above, relevant deadlines, accomodations and
directions to the Sheraton, etc., please consult the Workshop Web page at:

       http://www.arl.hpc.mil/PET/cta/ccm/workshops/emerg01/index.html

or contact the organizers at:

Margaret M. Hurley, Ph.D.
US Army Research Laboratory
Computational and Information Sciences Directorate
Phone: 410-297-8568
Fax:   410-278-4983
Email: [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