UNIVERSITY OF HERTFORDSHIRE
                 COMPUTER SCIENCE RESEARCH COLLOQUIUM
                                   
                               presents
                                      
                          "Learn-on-the-fly: 
            hybrid classical and quantum molecular dynamics"
                                      
                               speaker:
                                
                          Dr. Gabor Csanyi
                        (Cavendish Laboratory, 
                         Cambridge University) 
                                      
                      14 April 2004 (Wednesday)
                                      
                        Lecture Theatre LC108
                    Hatfield, College Lane Campus
                               3 - 4 pm
                                      
              Coffee/tea and biscuits will be available.
                                      
                    Everyone is Welcome to Attend
                          [Space Permitting]
                                      
Abstract:
   
In the business of atomistic computer simulation one is always
hard up against the tradeoff curve between accuracy and system size. 
A typical ball&spring type (classical) simulation can handle millions of
atoms for microseconds, but is unable to describe bond breaking and bond
formation. Quantum mechanical models which can are limited to thousands
of atoms, not enough to simulate many materials and biological
processes. I will describe a new scheme in which the two types of models
are used simultaneously, spanning a large range of lengthscales. The
central idea is to go with a classical simulation, but at appropriate
times and places, "learn" and incorporate new information from the
quantum model. 

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Hertfordshire Computer Science Research Colloquium Abstracts
On-line: http://homepages.feis.herts.ac.uk/~nehaniv/colloq/