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Agenda
Monday, August 1st
8:00 - 9:00:
Arrive at Visitor Center to pick up badges
9:00 - 9:15:
Opening remarks: Robert Harrison
9:15 - 10:00:
Curtis Janssen
SNL
Parallel implementation of reduced scaling coupled-cluster methods and experiences with the common component architecture in quantum chemistry.
10:00 - 10:45:
Mike Schmidt,
Gamess (Iowa State)
Gamess in 2005
10:45 - 11:15:
Break
11:15 - 12:00:
Ed Valeev
ORNL/Georgia Tech
Automated approach to molecular integrals for many-body electronic structure
12:15 - 1:15:
Working lunch with open forum discussions
1:15 - 1:45:
Tour of Visualization Lab
1:45 - 2:30:
Karol Kowalski
PNNL
New coupled-cluster methods for the ground and excited states: Locally renormalized active-space and coupled-cluster approaches.
2:30 - 3:15:
Zhengting Gan
ORNL
High-performance full configuration interaction calculations
3:15 - 3:30:
Break
3:30 - 4:15:
Jing Kong
QChem, Inc.
Recent Development of Computational Quantum Chemistry with Q-Chem Program
4:15 - 5:00:
Edoardo Apra
PNNL
Analysis of NWChem performance
5:00 - 5:30:
Discussion: Theory and Software Development - Challenges and opportunities
5:30:
Adjourn for the evening
Tuesday, August 2nd
8:00 - 9:00:
Arrive at Visitor Center to pick up badges
9:00 - 9:45:
Wenchang Lu
North Carolina State University
Linear-scaling DFT calculations of electronic structure and quantum transport
9:45 - 10:30:
Robert Harrison
ORNL
Multiresolution quantum chemistry - MADNESS and MAD++
10:30 - 11:00:
Break
11:00 - 11:30:
Robert Hinde
University of Tennessee
Rapid and accurate evaluation of the electromagnetic response properties of noble metal nanoparticles
11:35 - 12:00:
Ye Xu
ORNL
Nano-Scale Particle Size Effects in the Oxidation of and Adsorption on Platinum Clusters
12:00 - 1:15:
Working lunch with open forum discussions
1:15 - 1:45:
Tour of Computer Lab
1:45 - 2:30:
David Dixon
University of Alabama
Computational Approaches to the Determination of Accurate Thermochemical Properties: Chemical Hydrogen Storage, Main Group Chemistry, and Catalysis
2:30 - 3:15:
James B. (Trey) White III
ORNL
Overview of the National Center for Computational Sciences
3:15 - 3:45:
Break
3:45 - 4:30:
Theresa Windus
PNL
4:30:
Adjourn for the evening
Wednesday, August 3rd
8:30 - 9:00:
Workshop remarks
9:00 - 10:30:
Discussion - Content, architecture of usage of computational "facilities"
10:30 - 11:00:
Break
11:00 - 12:30:
Discussion - The collective path forward - how to move together from here to there?
12:30:
Lunch will not be provided but you are welcome to eat in the cafeteria (Bldg. 5200)
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URL
http://www.ccs.ornl.gov/workshops/Chem05/agenda.html
Updated:
Tuesday, 04-Oct-2005 11:12:40 EDT
consult@ccs.ornl.gov
