| EPSRC Reference: |
GR/M28071/01 |
| Title: |
RELATIVISTIC QUANTUM MECHANICAL THEORY OF CONDENSED MATTER |
| Principal Investigator: |
Strange, Professor P |
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| Project Partners: |
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| Department: |
Sch of Chemistry & Physics |
| Organisation: |
Keele University |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
05 October 1998 |
Ends: |
04 October 2001 |
Value (£): |
12,000
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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This proposal is for computer equipment to carry out research in first principles theory of condensed matter in three different areas .(1) We propose to run and evaluate existing computer code for the self-interaction correction (SIC) to the local density approximation to density functional theory. In particular we will consider rare earth systems which the usual LDA cannot describe. This is a new technique for improving electronic structure calculations. This line of our research should identify the strengths and weaknesses of the SIC approach and will aid us in improving such calculations still further.(2) We propose to develop our theory of magnetic x-ray scattering and the associated electronic structure codes to treat clusters of atoms using the latest real space techniques. This will enable us to calculate the diffraction pattern and intensity of Bragg peaks as a fraction of photon for any magnetic structure.(3) We intend to develop our understanding of relativistic density functional theory(RDFT). We will do this using a multiple scattering approach to implement the RDFT equations. This is a long-term project. We intend to start by looking at scattering from a single site described by both a vector and scalar potential.
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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.keele.ac.uk |