| EPSRC Reference: |
GR/R81121/01 |
| Title: |
A Model for Electron Correlation using Wigner Intracules |
| Principal Investigator: |
Gill, Professor PM |
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| Department: |
Sch of Chemistry |
| Organisation: |
University of Nottingham |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
19 December 2001 |
Ends: |
18 December 2004 |
Value (£): |
68,453
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We propose to develop a new model for computing electron correlation energies in quantum chemical calculations. The new method will exploit the recently-introduced Wigner intracule, which contains information about the relative positions and momenta of pairs of electrons. Our target is a well-defined theoretical model that can be viewed as a Hartree-Fock theory that uses suitably modified two-electron integrals. If it is successful, the new model will combine high accuracy with low compuational expense and will rival DFT.
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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.nottingham.ac.uk |