| EPSRC Reference: |
GR/R47066/01 |
| Title: |
The Consortium for Computational Quantum Many-Body Theory |
| Principal Investigator: |
Needs, Professor RJ |
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| Department: |
Physics |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
23 January 2002 |
Ends: |
22 January 2005 |
Value (£): |
11,271
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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 technolog 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 (but the only one in the UK) 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 ti for the next three years. Our workplan includes ground-breaking applications of many-body simulation to atomic relaxations in excited states of polym and other organic materials, applications of quantum Monte Carlo methods to self-energies, conductiviities, biological molecules, and surface chemis 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.cam.ac.uk |