| EPSRC Reference: |
GR/N23820/01 |
| Title: |
NEW EXCHANGE-CORRELATION FUNCTIONALS FOR KOHN-SHAM DENSITY FUNCTIONAL THEORY |
| Principal Investigator: |
Tozer, Professor DJ |
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| Department: |
Chemistry |
| Organisation: |
Durham, University of |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
10 April 2000 |
Ends: |
09 September 2001 |
Value (£): |
61,904
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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) is widely used in academia and industry for performing electronic structure calculations. The quality of a calculation is limited by the accuracy of the exchange-correlation energy functional. We shall develop a scheme for determining hybrid functionals by choosing a functional flexible form and fitting to accurate thermochemical and potential data. The inclusion of the potential data is an important new feature, not previously applied to such functionals, which introduces additional physics into the development procedure. This feature will lead to improved electron densities which are vital for properties such as nuclear shielding constants; it is well-known that these are poorly predicted with existing hybrid functionals. A second class of functionals are continuum ones, such as the generalised gradient approximation (GGA). A major deficiency with this class is their incorrect asymptotic potential. Rather than averaging over the exact discontinuity, their potentials vanish asymptotically, leading to inaccuracies in electric response properties and Rydberg excitation energies. We shall develop new functional forms, with an emphasis on obtaining non-vanishing potentials.The new functionals will be used in studies of hydrogen abstraction reaction barriers; nuclear shielding constants; electric response properties and excitation energies; molecular conformations; and solid state electronic structures.
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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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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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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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