Meeting: Schedule/Agenda
NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL
- January 25-26, 2007
- W.R. Wiley Environmental Molecular Sciences Laboratory
- Richland, WA
Thursday, January 25, 2007
| Time | Topic | Speaker |
|---|---|---|
| 7:30-8:00 | Registration | |
| 8:00-8:15 | Welcome and announcements | Allison Campbell (EMSL) |
| 8:15-8:30 | NWChem status and update | |
| Session I: NWChem and the Molecular Science Computing Facility | ||
| 8:15-8:50 | NWChem Status and Future Directions | Bert de Jong (EMSL) |
| 8:50-9:10 | Highlights from Computational Research at EMSL | Erich Vorpagel (EMSL) |
| Session II: Chemical reactions and dynamics | ||
| 9:10-9:50 | Computing Needs to Model Chemical Transformations: A DOE/BES Perspective | Bruce Garrett (PNNL) |
| 9:50-10:10 | Informal Discussions | |
| 10:10-10:50 | Toward More Realistic Simulations for Large-size Reactive Systems by Combining Quantum Mechanics and Molecular Mechanics in New Ways | Hai Lin (U. Colorado Denver) |
| 10:50-11:30 | NWChem in 2022 | Robert Harrison |
| 11:30-12:00 | Panel: Computational needs for science area | Chair: Bert de Jong |
| 12:00-13:30 | Working Lunch with Topic: Open-source NWChem | |
| Session III: Methods for large scale simulations | ||
| 13:30-14:40 | Quantum Monte Carlo advances: pfaffian wavefunctions, topology of fermion nodes and QMC/MD methods | Lubos Mitas (North Carolina State U.) |
| 14:40-15:00 | Informal Discussions | |
| 15:00-15:40 | Toward a practical DFT for large systems | Kimihiko Hirao (U. Tokyo) |
| 15:40-16:20 | Component Architectures for Quantum Chemistry: Forging New Capabilities and Insights | Curtis Janssen (Sandia Nat. Lab.) |
| 16:20-16:50 | Panel: Large scale simulations on petascale computing resources | Chair: Eric Bylaska |
| 17:00-18:00 | Poster session | Chair: Dunyou Wang |
| 19:00 | Dinner for Invited Speakers | |
Due to extreme fog and freezing fog, some of our speakers are unable to make it to the meeting. The schedule below is current and up-to-date.
Friday, January 26, 2007
| Time | Topic | Speaker |
|---|---|---|
| Session IV: Biological systems and interfaces | ||
| 8:00-8:30 | TBD | Tjerk Straatsma |
| 8:30-9:00 | TBD | Roberto Lins |
| 9:00-9:20 | QM/MM in NWChem | Marat Valiev |
| 9:20-9:40 | Informal Discussions | |
| Session V: Materials and transport | ||
| 9:40-10:20 | Polaron transport in metal oxides: A Frontier for Computational Chemistry | Kevin Rosso (PNNL) |
| 10:20-11:00 | Real-space method with multigrid acceleration (RMG): parallelization, scaling and applications to electronic structure and quantum transport problems | Wenchang Lu (North Carolina State U.) |
| 11:00-11:30 | Panel: Computational needs for science areas | Chair: Tjerk Straatsma |
| 11:30-13:00 | Working Lunch with topic: New and emerging science areas | |
| Session VI: Mathematics and computer science for large scale simulations | ||
| 13:00-13:40 | An inner technical look at Interactive Supercomputing's Star-P for Parallel Computing with MATLAB(r) and python and other clients | Alan Edelman (MIT) |
| 13:40-14:20 | Toward Solving the Multiparticle Schrodinger Equation via an Unconstrained Sum of Slater Determinants | Gregory Beylkin (U. Colorado Boulder) |
| 14:20-14:30 | Informal Discussion | |
| Session VII: Generation of parallel software for high accuracy methods | ||
| 14:30-15:10 | Large molecule applications of coupled-cluster theory: Parallel Implementations and Natural Linear Scaling | Rod Bartlett (U. Florida) |
| 15:10-15:50 | Compiler/Runtime Optimizations for the Tensor Contraction Engine | Saday Sadayappan (Ohio State U.) |
| 15:50-16:20 | Panel: Needs for computer science and mathematics developments | Chair: Karol Kowalski |
| 16:20-16:30 | Closing and adjourn | |
