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Click here for Registration details and online form.

Click here for Program details and local information (including travel to and in Aberdeen).

This specialist workshop is sponsored by CCP6 (the UK Collaborative Computational Project No. 6 on Molecular Quantum Dynamics).

The workshop will focus on the challenging problems associated with determining, representing and understanding molecular potential energy surfaces in more than three dimensions. Topics covered will include: determination of potential energy surfaces by ab initio methods, from experimental data or by construction from, say, monomer calculations; numerical and analytical representation of surfaces; choice of coordinate systems; visualisation; applications, especially to the spectroscopy and dynamics of systems exhibiting wide-amplitude motions (including multiple minima and isomerisation); and opportunities offered by new developments in high performance computing.

Participation will be limited to about 30 keenly interested people, with 12 invited talks. The format will be "Gordon Conference style", with sessions in the morning and evening but afternoons free.

Invited speakers:

• Bastiaan Braams (Emory): "High accuracy potential energy and dipole moment surfaces for water clusters"
• Tucker Carrington (Queen's University, Kingston): "Some new neural network based tools for fitting potential surfaces"
• Michael Collins (ANU): "Potential energy surfaces and matrices for chemical reaction dynamics"
• Attila Csaszar (Eötvös): "Ab initio PESs and their utilization in variational computations"
• John Herbert (Ohio State): "The role of the neutral water potential in determining the properties of anionic water clusters"
• Horst Koeppel (Heidelberg): "Multi-mode quantum dynamics studies for multiple intersections of potential energy surfaces."
• Peter Knowles (Cardiff): "Reduced electronic structure models for large-molecule reactions"
• Claude Leforestier (Montpellier): "The quest for a quantum water potential"
• Tanja van Mourik (St Andrew's): "Determining potential energy surfaces for flexible peptides. Problems caused by intramolecular BSSE and dispersion"
• Kirk Peterson (Washington State): "The use of explicitly correlated methods for accurate potential energy surfaces"
• Richard Wheatley (Nottingham): "Recent progress in calculating atomistic potentials"
• Graham Worth (Birmingham): "Efficient Searching of Relevant Configuration Space: Direct Dynamics and the DD-vMCG Method"

Organising committee:

• Mark Law (University of Aberdeen)
• Jeremy Hutson (University of Durham)
• Jonathan Tennyson (University College London)
• Andreas Ernesti

Click here for Registration details and online form.

Click here for Program details and local information (including travel to and in Aberdeen).

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These pages last modified June 28th, 2008