| EPSRC Reference: |
GR/K89702/01 |
| Title: |
ACCURAATE DENSITY FUNCTIONALS FROM QUANTUM MONTE CARLO SIMULATIONS |
| Principal Investigator: |
Needs, Professor RJ |
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| Department: |
Physics |
| Organisation: |
University of Cambridge |
| Scheme: |
ROPA |
| Starts: |
01 January 1997 |
Ends: |
31 January 1999 |
Value (£): |
81,664
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Summary on Grant Application Form |
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We aim to construct a new density functional for use in density functional theory (DFT) calculations for electronic systems. The new functional will be based on a secure theoretical framework and grounded in accurate many-body calculations. Detailed comparisons with approximate functionals in current use (which have serious shortcomings) will be made, as well as comparing the results of extensive DFT calculations for different systems with experimental data.
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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 |