| EPSRC Reference: |
GR/M81588/01 |
| Title: |
ACCURATE TOTAL ENERGIES FOR AB INITIO MOLECULAR DYNAMICS FROM MANY-BODY PERTURBATION THEORY |
| Principal Investigator: |
Godby, Professor RW |
| Other Investigators: |
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| Project Partners: |
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| Department: |
Physics |
| Organisation: |
University of York |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
20 March 2000 |
Ends: |
19 July 2003 |
Value (£): |
132,627
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| EPSRC Research Topic Classifications: |
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| EPSRC Industrial Sector Classifications: |
| Chemicals |
Electronics |
| Pharmaceuticals and Biotechnology |
No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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We shall take a new approach to accurate total-energy calculations for systems of interacting electrons. This builds on the technical methods of Kohn-Sham density-functional theory, while going outside its formal framework in order to avoid the pathological aspects of the Kohn-Sham exchange-correlation energy functional, which are not amenable to approximation (such as the LDA and GGA approximations), and so place limitations on the relevance of KSDFT DFT calculations for complex systems. The starting point is the work of the Lund group, who have recently shown the self-consistent GW approximation of many-body perturbation theory yields remarkably accurate total energies for homogeneous electron gases. We shall use our space-time self-energy method to perform non-self-consistent and self-consistent GW total energy calculations for solids, atoms and other test systems. We shall also analyse and simplify the calculations, so that the particle-conservation properties of the self-consistent GW total energy calculations, so that the particle-conservation properties of the self-consistent calculation may be obtained from a non-self-consistent calculation. Our overall objective at the end of the project is a total-energy method, based on many-body perturbation theory, that is both significantly more accurate than KSDFT, and also computationally efficient enough to be of use for the complex systems to which KSDFT is currently being applied.
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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.york.ac.uk |