NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL
Meeting Details
- January 25-26, 2007
- W.R. Wiley Environmental Molecular Sciences Laboratory
- Richland, WA
This webpage provides or guides meeting participants to information regarding meeting schedule, EMSL capabilities, current activities in EMSL, and other information that may be useful to participants.
EMSL Information
- To facilitate access, the many different capabilities in EMSL are sorted into groups that are aligned around general research areas. Most of these are described in the Capabilities section of the website and are listed alphabetically as well as by capability group.
- As one approach for understanding where EMSL User research is having an impact, the User publications
[pdf, 177kb] for FY2005 have been sorted into categories. Our analysis of this summary suggests that about 60% of the approximately 360 publications are in areas that can be associated with our science themes. - EMSL user publications from 2006 are available and listed by author.
- Information about EMSL goals and strategy can be found in the 2006 EMSL Strategic Plan [pdf, 9.0mb].
Historical Information
- In 1990 a workshop was held that linked technological problems for the Department of Energy to science needs. These science needs were examined and some key science challenges were identified including: "The level of experimental and theoretical understanding that is now available for metal and semiconductor surface and interfaces needs to be extended to metal oxide, hydroxide, layered silicate, and other insulating systems." The workshop report [pdf, 277kb] summarized the working group considerations and specific recommendations served as a basis for defining much of the equipment in the Materials and Interfacial Science areas currently in EMSL. This report is available for your examination.
- EMSL annual reports from 1999 through 2005 are available.
- A plan for next generation computation facilities in EMSL was developed in 2005. The development of this plan for the Molecular Science Computing Facility Scientific Challenges: Linking across Scales involved a workshop that examined challenges and opportunities in the area computation. Copies of the report can be found at: Greenbook [pdf, 2.4mb].
- More information about the NWChem software
- EMSL Science Themes
- A plan for next generation experimental facilities in EMSL was developed in 2006. The development of this plan "The Development of New User Research Capabilities in Environmental Molecular Science" involved a workshop that examined challenges, needs, and opportunities for the EMSL facilities. Copies of the report [pdf, 3.66mb] are available for download.
