| EPSRC Reference: |
GR/K21061/01 |
| Title: |
QUANTUM MONTE CARLO CALCULATIONS FOR REAL SOLIDS |
| Principal Investigator: |
Foulkes, Professor WMC |
| Other Investigators: |
|
| Researcher Co-Investigators: |
|
| Project Partners: |
|
| Department: |
Physics |
| Organisation: |
Imperial College London |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
06 September 1994 |
Ends: |
05 September 1997 |
Value (£): |
5,548
|
| EPSRC Research Topic Classifications: |
|
| EPSRC Industrial Sector Classifications: |
|
| Related Grants: |
|
| Panel History: |
|
|
Summary on Grant Application Form |
|
During the past two years, Dr Richard Needs of the Cavendish Laboratory and I have developed a set of programs to carry out both diffusion and variational quantum Monte Carlo calculations for real solids. This application is for supercomputer time and travel money to allow me to continue this ground breaking work (only one other group in the world is similarly far advanced) and to carry out some specific applications. Foremost among these is to use the Monte Carlo method to calculate accurate exchange-correlation potentials in jellium with an applied sinusoidal potential and in some real metals and semiconductors. These calculations will enable us to check the accuracies of the various gradient corrected exchange-correlation functionals which are now widely used but most of which are unphysical in certain limiting cases. We may also be able to suggest improvements. In the case of real solids, we will calculate exact exchange-correlation potentials in the bulk and at the surfaces of some simple metals and semiconductors. We should be able to extract the image potential contributions near metal surfaces, and see how the image potential shades in to the bulk potential in the near surface region.
|
|
Key Findings |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Potential use in non-academic contexts |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
|
Impacts |
|
| Description |
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk |
| Summary |
|
| Date Materialised |
|
|
|
|
Sectors submitted by the Researcher |
|
This information can now be found on Gateway to Research (GtR) http://gtr.rcuk.ac.uk
|
| Project URL: |
|
| Further Information: |
|
| Organisation Website: |
http://www.imperial.ac.uk |