| EPSRC Reference: |
GR/L55155/01 |
| Title: |
NOVEL TECHNIQUES IN RELATIVISTIC QUANTUM THEORY OF ATOM0S AND MOLECULES |
| Principal Investigator: |
Grant (FRS), Professor I |
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| Department: |
Mathematical Institute |
| Organisation: |
University of Oxford |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 June 1997 |
Ends: |
31 May 2000 |
Value (£): |
19,128
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We have been developing a powerful new relativistic Dirac-Fock molecular program, SWIRLES2, with many novel computational features, to study the electronic structure of molecules containing heavy element constituent which require such a fully-relativistic treatment. The current program has enables us to study parity-violating effects ab initio in a range of molecules such as TlF, YbF and BaF so as to refine the theoretical predictions of the electronic factors needed for interpretation of current or future experiments. We wish to expand these studies into other areas currently attracting attention such as interatomic forces in traps, hyperfine interactions, molecular spin-orbit coupling and NMR.SWIRLES2 is highly efficient, and has enabled us to do problems of a size approaching that of the largest supercomputer calculations currently reported in the Quantum Chemical literature, despite the fact that most of our work was done on a shared departmental workstation. We seek EPSRC support for a powerful dedicated workstation to enable the physical applications to proceed in parallel with theoretical and computational developments.
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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.ox.ac.uk |