| EPSRC Reference: |
GR/S80165/01 |
| Title: |
Time-dependent tight-binding+U: application to photoionic and Photonic device molecules |
| Principal Investigator: |
Paxton, Professor AT |
| Other Investigators: |
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| Department: |
Sch of Mathematics and Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 August 2004 |
Ends: |
31 July 2007 |
Value (£): |
294,932
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We wish to follow the transfer of electrons through molecules in real time using time dependent tight binding theory. This is an orbital based quantum mechanical scheme. We propose a new theory in this proposal which admits for the first time a spin and orbital dependent potential in the self consistent tight binding Hamiltonian. We propose to find the most efficient way numerically to integrate the time-dependent Schroedinger equation in a formalism also developed by one of us. The aim to to come to a detailed theoretical understanding of the electron transfer which is at the heart of the operation of molecular devices, such as photoionic sensor and logic supramolecules.
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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.qub.ac.uk |