| EPSRC Reference: |
GR/R51605/01 |
| Title: |
The Consortium for Computational Quantum Many-Body Theory |
| Principal Investigator: |
Trew, Professor AS |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Edinburgh Parallel Computing Centre |
| Organisation: |
University of Edinburgh |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
21 September 2001 |
Ends: |
20 September 2004 |
Value (£): |
28,783
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Summary on Grant Application Form |
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The development of accurate computer simulation methods for real materials is a central goal of materials modelling, and one with obvious technological and industrial applications. The fundamental quantum mechanical equations are known, but most current approaches are based on approximations of limited accuracy and generality. Our consortium has been one of several pioneering groups developing a new approach based on direct simulation of the full many-electron Schroedinger equation. This approach can give almost unlimited accuracy, but only at the cost of increased computational complexity. Our past successes have been widely recognised, but the continued progress of our work (including several projects already funded by the EPSRC) depends on continued access to massively parallel computers such as the T3E. This proposal asks for T3E time for the next three years. Our ambitious workplan includes ground-breaking applications of many-body simulation to atomic relaxations in excited states of polymers and other organic materials, applications of quantum Monte Carlo methods to self-energies, conductiviities, biological molecules, and surface chemistry, and applications of the GW method to the electronic properties of nanodots, nanowires and total energy calculations.
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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 |
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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.ed.ac.uk |