| EPSRC Reference: |
GR/L65567/01 |
| Title: |
COMPUTATION AND INFOMATION IN THE MOLECULAR SCIENCES |
| Principal Investigator: |
Durham, Dr P |
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| Department: |
Computational Science & Engineering |
| Organisation: |
STFC Laboratories (Grouped) |
| Scheme: |
Standard Research (Pre-FEC) |
| Starts: |
01 April 1997 |
Ends: |
31 March 1999 |
Value (£): |
101,179
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Summary on Grant Application Form |
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Ab initio quantum chemistry lies at the heart of the computational molecular sciences using the basic laws of quantum mechanics to determine the electronic structure of molecular systems by means of well defined approximation schemes. The programme will combine research into the fundamental theoretical machinery for molecular electronic structure studies with the development of techniques for the effective exploitation of contemporary high performance computers. Particular emphasis will be given to the problem of accurately describing the effects of electron correlation in molecules via modern many-body methods; to the electronic structure of molecules containing heavy atoms where the effects of relativity are known to be important; to the use of finite analytic basis sets expansions which underpin almost all practical implementations of ab initio molecular electronic structure theory; to study the evaluation and systematic approximation of the molecular integrals which form a large part of any ab initio molecular structure computation. The design of new algorithms for ab initio calculations will be investigated as will the performance of new and emergent computer architectures. Applications of ab initio quantum chemical methods in challenging areas will be investigated, included a) van der Waals interactions, b) intramolecular hydrogen bonding and c) solvation effects.
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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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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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