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Details of Grant 

EPSRC Reference: GR/R63196/01
Title: A computer facility for Quantum studies of atoms, molecules and bio-molecules
Principal Investigator: Tennyson, Professor J
Other Investigators:
Van Mourik, Dr T Morgan, Dr S Monteiro, Professor T
Researcher Co-Investigators:
Project Partners:
IBM UK Ltd UCL
Department: Physics and Astronomy
Organisation: UCL
Scheme: JREI
Starts: 24 May 2002 Ends: 23 May 2005 Value (£): 154,655
EPSRC Research Topic Classifications:
Gas & Solution Phase Reactions Scattering & Spectroscopy
EPSRC Industrial Sector Classifications:
Creative Industries No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The proposed Beowulf cluster will be used as a multiproject facility on Physics and Chemistry as part of the UCL Hiperspace computing centre. The theme of the programme is leading edge studies into the quantal behaviour of atoms and molecules. The main research areas are: 9a) Ab initio studies of molecular spectra to high accuracy to allow the assignment of congested spectra and the generation of reliable molecular linelists for models of radiative transport in the Earth's atmosphere, cool stars and elsewhere; (b) Ab initio quantum chemical studies of the conformational landscape of small biomolecules in the gas phase and their hydrated clusters with the aim to increase our knowledge of the hydration of these systems and to develop and improve potential models for modelling biochemical processes; (c) Numerical simulations of systems which will provide fundamental information on different aspects of the behaviour of quantum systems at ultra-low temperatures: quantum Monte Carlo wavefunction simulations will contribute to the development of new techniques for quantum-state engineering of atoms in optical lattices, (d) Simulations with the Gross-Pitaevskii equation will enable the properties of the two-dimensional, degenerate Bose gas to be elucidated.
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