| EPSRC Reference: |
GR/N07912/01 |
| Title: |
ORBITAL-FREE QUANTUM CHEMISTRY |
| Principal Investigator: |
Knowles, Professor PJ |
| Other Investigators: |
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| Department: |
School of Chemistry |
| Organisation: |
University of Birmingham |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 March 2000 |
Ends: |
28 February 2003 |
Value (£): |
135,209
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| Chemicals |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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New ideas in molecular electronic structure theory will be developed, with a view to enhancing significantly the accuracy and applicability of the quantum-mechanical methods that are widely used in chemistry. The new methods rely on treating the electronic density, the 1 body density matrix, and the 2-body density as the fundamental objects, rather than relying on a set of molecular orbitals to carry them indirectly. This offers the prospect of enhanced efficiency (and therefore wider applicability) for standard theories, and also the flexibility to introduce new theories for electron correlation that might offer, for a reasonable effort, greater accuracy than can be achieved with current standard methods.
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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.bham.ac.uk |