Best Practices in Electronic Structure Calculations
- Conference: AIChE Annual Meeting
- Year: 2006
- Proceeding: 2006 Annual Meeting
- Type: Oral
- Room: Imperial B
- Location: Hilton San Francisco
- Time: Wednesday, November 15, 2006 - 8:30am-11:00am
This session will include presentations describing the current state of the art in electronic structure simulations. These talks will be geared towards a practical introduction for the non-expert. Topics will include best practices in density functional theory and ab initio methods, simulation techniques for molecules, surfaces, bulk materials, and solvated systems, calculations of structure, spectroscopy, and kinetics, and methods for simulating dynamics.
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