| EPSRC Reference: |
GR/L08373/01 |
| Title: |
IMPROVED METHODS FOR AB INITIO SIMULATION |
| Principal Investigator: |
Alavi, Professor A |
| Other Investigators: |
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| Department: |
Applied Maths & Theoretical Physics |
| Organisation: |
Queen's University of Belfast |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
29 October 1997 |
Ends: |
28 October 2000 |
Value (£): |
91,089
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Summary on Grant Application Form |
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We have a very competitive first principles method of simulation on the atomic scale which works without wave functions and includes the free energy of the electrons. Now we propose techniques for calculating the total free energy of condensed systems. The first application will be to study the high pressure demixing of hydrogen and helium, which is of interest to the planetary physics community in particular. This will be achieved by a method involving transmutation of the atom types. A second kind of free energy calculation will be applied to vacancies in a metal (Nb in the first instance). Most finite temperature properties such as this, even for the simplest systems in materials science and condensed matter physics and chemistry. In parallel to these calculations we shall refine our method of free energy calculation so that the computation time scales linearly with system volume for large systems (rather than the present cubic scaling. Finally we propose a pilot study to evaluate the use of wavelets as a basis for representing our electronic density matrix, which also has the potential to reduce computation times by an order of magnitude.
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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 |