| EPSRC Reference: |
GR/M32856/01 |
| Title: |
DENSITY FUNCTIONAL METHODS FOR ACTIVATING ELECTRONIC STATES IN AB INITIO MOLECULAR DYNAMICS |
| Principal Investigator: |
Sprik, Professor M |
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| Department: |
Chemistry |
| Organisation: |
University of Cambridge |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 February 1999 |
Ends: |
31 July 2000 |
Value (£): |
61,797
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| No relevance to Underpinning Sectors |
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Summary on Grant Application Form |
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The project aims to develop methods for inducing activated chemical reactions in ab initio molecular dynamics simulations (Car-Parrinello) by control of suitable electronic properties which can enhance reactivity. This method of electronic activation is meant as an alternative to existing schemes of atomic activation which depend on modification of the atomic forces determined from the adiabatic ground state surface. The approach we propose is based on the density functional theory of reactivity as developed by Parr and coworkers, who derived functional expressions for intuitive chemical reactivity parameters such as hardness and softness. These formal results will be applied to fix a reactivity coefficient in the molecular dynamics by introducing these quantities as dynamical constraints in the coupled equations of motion for electronic and atomic degrees of freedom in the Car-Parrinello method. The primary purpose of the proposed project is the development and coding of the ab initio molecular dynamics techniques to achieve this. Applications of this novel approach focus in the first instance on gas-phase reactions and phase transformations in ordered solids and are intended as tests and feasibility studies.
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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.cam.ac.uk |