Spring 2006 Workshop on Massively Parallel
Quantum Chemistry package
Edward Valeev
Curtis Janssen
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Where
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Georgia Tech Campus, Atlanta, GA
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When
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March 24-25, 2006
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Agenda
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Mix of formal presentations, tutorials, informal discussions
and work sessions.
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Friday, March 24 (8:30am - 5:30pm, Piedmont Room, Georgia Tech Student Center Commons)
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Work sessions and discussions. Topics: integral interface, local correlation,
vectorization.
Day Summary
Saturday, March 25 (9:00am - 5:00pm, LDL Conference Room, Boggs Chemistry Building)
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Overview of MPQC package; programming infrastructure (Curtis Janssen)
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Explicitly correlated methods development in MPQC (Edward Valeev)
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MPQC and Common Component Architecture (CCA): present and future (Joseph Kenny)
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Programming tutorial: we will learn how to write a simple MPQC program which
computes Hartree-Fock energy.
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Work sessions and discussions.
Researchers from the following institutions will be in attendance:
- Sandia National Laboratories
- University of Georgia
- University of Mississippi
- University of Central Arkansas
- Virginia Tech
- Georgia Tech
- Knowledge of basic C++.
- Laptop with a working C++ compiler.
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Last Modified: March 22, 2006
