| EPSRC Reference: |
GR/M63430/01 |
| Title: |
RAPID EVALUATION OF COULOMB ENERGIES FROM INTRACULES |
| Principal Investigator: |
Gill, Professor PM |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
23 March 1999 |
Ends: |
22 March 2000 |
Value (£): |
45,411
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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Density functional theory (DFT) has been found to be a useful tool for solving small-to-medium problems but is limited in scope, at present, because of the prohibitively rapid growth in computational cost of the calculation of the Coulomb energy.It is known that the long-range Coulomb energy can expressed as a one-dimensional integral over a function that we call the Coulomb intracule. The intracule itself is difficult and expensive to generate but we have recently found that both its derivatives at the origin and its even order moments can be computed rapidly with a computational effort that grows only linearly with the size of the system. We propose to use the derivatives and moments to devise accurate approximations to the Coulomb energy. The availability of such an efficient algorithm will both facilitate and encourage the application of accurate DFT methodology to large biochemical systems.
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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 |
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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 |