| EPSRC Reference: |
GR/K79390/01 |
| Title: |
PARALLELISATION OF COMPUTATIONAL CHEMISTRY CODES FOR SURFACE SCIENCE APPLICATIONS |
| Principal Investigator: |
Handy, Professor N |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 February 1996 |
Ends: |
30 September 1998 |
Value (£): |
84,670
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Summary on Grant Application Form |
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The primary purpose is the successful parallelisation of our computational chemistry code CADPAC specifically the quantum chemistry part (SCF, MP2,SCF, SCF, m, m, a, a (=derivative)) and the density functional part (KS, KS), including a part where the density for the coulomb potential is fitted. We have access to T3D m/cs and we have an experimental candidate. Our applications will be to the understanding of the properties of molecules absorbed on surfaces. We shall look at the properties of NxOy absorbed on Pd and Ag surfaces to connect with our surface science colleagues. We shall be looking at halogen molecules on a iron surface to understand the preference for 12, as part of our collaboration with BNFL. We shall also be looking at surface enhanced Raman intensities.
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Key Findings |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Potential use in non-academic contexts |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
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| Date Materialised |
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Sectors submitted by the Researcher |
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This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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| Project URL: |
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| Further Information: |
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| Organisation Website: |
http://www.cam.ac.uk |