| EPSRC Reference: |
GR/R93704/01 |
| Title: |
Density fitting in explicitly correlated electronic structure theory |
| Principal Investigator: |
Manby, Professor FR |
| Other Investigators: |
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| Department: |
Chemistry |
| Organisation: |
University of Bristol |
| Scheme: |
Fast Stream |
| Starts: |
01 October 2002 |
Ends: |
30 September 2005 |
Value (£): |
61,171
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Approaching chemical accuracy (errors within a few kJ/mol) with quantum chemical methods is extremely challenging. One of the main barriers to greater accuracy is the poor convergence of orbital-based methods. Explicitly correlated electronic structure theories bypass this problem, and a means of extending the applicability of such methods to much larger systems is the subject of the current proposal. Initial testing will be performed on the standard problems of the neon atom and the water molecule, but as an efficient program is developed it is hoped that applications will be made to amino acids in the presence of water molecules. Similar methods developed by the PI allow standard correlated calculations to be performed on small peptides with hundreds of atoms, and it is suggested that the applicability of explicitly correlated methods can be boosted using similar techniques. The primary resource that is requested is funding for a postgraduate student who will work on this project in the newly established Centre for Computational Chemistry at Bristol.
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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.bris.ac.uk |