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Our research areas:
- Atmospheric Combustion models
- Prediction and characterization of materials
- Development of computational chemistry methods and software,
including the ACES II and III
program systems
- Energetic molecules and their reactions
- Plume identification and detection
- Coupled-cluster theory, ab initio density functional theory
- New theory development
- Transfer Hamilitonian for large molecule modeling
- Linear scaled coupled-cluster theory
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Presentations: DoD User Group Conference
2006 in Denver
Dr. Erik B. Deumens "ACES 3 Tutorial: efficient parellel implementation
design"
Dr. Anthony Yau "ACES 3: Efficient Parallel Implementation
of MBPT(2) and CCSD Energy, Gradient and Hessian calculations."
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Paper: The
calculation of thermal rate constants for gas phase reactions:
A semiclassical flux-flux autocorrelation function (SCFFAF)
approach, K. Runge, M. G. Cory, and R. J. Bartlett, Journal
of Chemical Physics, 114, 12, 5141-5148 (2001). |
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Posters: The super instruction processor parallel
design pattern for data and floating point intensive algorithms
(Download the poster)
Authors: V. Lotrich, M. Ponton, L. Wang, A. Yau, N. Flocke,
A. Perera, E. Deumens, R. J. Bartlett
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