EPSRC Reference: |
GR/M96704/01 |
Title: |
ROPA: NEW DENSITY FUNCTIONALS |
Principal Investigator: |
Handy, Professor N |
Other Investigators: |
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Researcher Co-Investigators: |
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Project Partners: |
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Department: |
Chemistry |
Organisation: |
University of Cambridge |
Scheme: |
ROPA |
Starts: |
11 January 2000 |
Ends: |
10 January 2002 |
Value (£): |
80,302
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EPSRC Research Topic Classifications: |
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EPSRC Industrial Sector Classifications: |
No relevance to Underpinning Sectors |
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Related Grants: |
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Panel History: |
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Summary on Grant Application Form |
New parameterised density functionals will be constructed through a least-squares iterative Kohn-Sham fitting procedure to a lar quantity of energetic and molecular property data. The form of the functional is important. The functionals will Le used in a variety of molecular studies.
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Key Findings |
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 |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
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Impacts |
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 |
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 |