Announcement: CCP1 Study Weekend on Ab Initio Molecular Dynamics

                UK Collaborative Computational Project (CCP) 1
                              Study Weekend
                       Ab Initio Molecular Dynamics
                       ============================
                         30 October - 1 Nov 1998
                       at CLRC Daresbury Laboratory
                          Warrington, WA4 4AD, UK
 Scope
 *****
 The basic principle of ab initio Molecular Dynamics is the use of dynamics
 with an "on the fly" evaluation of the gradient.  In addition, this
 method is
 often coupled with the propagation of the wavefunction using quasi-Newtonian
 or Schroedinger equations of motion.  The Car-Parinello method is beginning to
 be used in quantum chemistry applications and is most commonly applied in the
 context of DFT with plane waves.
 To a quantum chemist, ab initio Molecular Dynamics looks much like
 simultaneous wavefunction and geometry optimisation which can be efficient for
 large molecules. However, simulation of dynamics often gives new insights and
 is crucial for extended condensed systems such as liquids.  Even though
 quantum chemistry techniques are capable of treating systems with increasing
 numbers of atoms, the application of dynamics methods is in quantum chemistry
 is still in its infancy.
 This study weekend brings together the established practitioners in the field
 from the Car Parinello community, as well with those who are beginning to use
 such methods in traditional quantum chemistry.
 Programme
 *********
 All speakers are requested to allow at least 15 min. for discussion.
 Fri 30 October
 Arrival: Accomodation at Daresbury Park Hotel and the Daresbury hostel
 Saturday 31 Oct, AM, Chairman  Ian Hillier (Manchester)
 08:30       ------  Registration at Daresbury Laboratory
 09:00-09.05         M. A. Robb (King's College, London)
                          Opening  Remarks
 09:05-10.05         M. Parrinello ( Max-Planck-Institut Stuttgart)
                          Title to be announced
 10:05-10:30         Coffee + Posters
 10:30-11:30         Paul Madden (Oxford)
                          Orbital-free density functionals in the AIMD
                          simulation of metals
 11:30-12:30         Michiel Sprik (Cambridge)
                          Ab Initio Molecular Dynamics of Liquids and
                          Solutions
 12:45     -------   Lunch (Daresbury Laboratory)
 Saturday 31 Oct, PM, Chairman   Nicholas Handy (Cambridge)
 14:00-15:00         Berny Schlegel  (Detroit)
                          Ab initio classical trajectories on
                          Born-Oppenheimer surfaces. Some aspects
                          of hessian based integrators.
 15:00-16:00         Todd Martinez (Illinois)
                          Ab Initio Molecular Dynamics with Quantum Effects.
 16:00-16:30         Tea + Posters
                     Chairman  Brian Sutcliffe (York)
 16:30-17:30         Richard Bryce (Manchester)
                          Cooperative Effects in Fluoride/Water Clusters
 19:00     ------   Bar and Dinner will be at the Daresbury Park hotel
 Sunday 1 Nov, AM,   Chairman M.A. Robb (King's College, London)
 09:00-10.00         Thanh Truong (Utah)
                          Quantum Modeling of Reactions at Solid-Gas
                          and Solid-Liquid Interfaces
 10:00-10:30         Coffee + Posters
 10:30-11:30         Andrew Willetts (Cambridge)
                          Direct Energy Minimisation
 11:30-12:30         Mike Payne (Cambridge)
                          Finite Temperature Simulations of Zeolites and
                          Metallic Surfaces.
 12:30   -----       Buffet Lunch at Daresbury Laboratory, departure.
 Registration and Practical Details
 ***********************************
 Two accomodation options are available, the prices include 2 nights
 accomodation, meals and transport between accomodation and the meeting,
 which will be held in the Merrison Lecture theatre at Daresbury Laboratory.
 1) The Daresbury Park Hotel.          Cost 205 pounds
    We have agreed a special rate for executive-class rooms at this
    local 4-star local hotel.
 2) The Daresbury Laboratory Hostel    Cost 85 pounds
    The Daresbury Hostel provides budget accomodation for users of the
    Synchrotron Radiation Source. The rooms are single occupancy with shared
    bathroom facilities.
 3) No Accomodation option             Cost  40 pounds
 A copy of this information, together with links to travel information and the
 registration form can be found on the CCP1 web page at
      http://www.dci.clrc.ac.uk/Activity/CCP1
 In the event of any problems with this page, (there have been some teething
 troubles associated with recent changes to server) the study weekend information
 is also available at http://www.dl.ac.uk/TCSC/QuantumChem/ccp1sw.html.
 Please register using the on-line form, and send a cheque made payable to CLRC
 Daresbury Laboratory, to
        Mrs Shirley Miller,
        CLRC Daresbury Lab,
        Warrington WA4 4AD,
        UK.
 Poster presentations are welcome, contributors should send an abstract, (less
 than 1 page in length) with the remittance.
 A limited number of hotel and hostel rooms have been booked, and these will be
 assigned on a first-come, first-served basis. Early registration is advised,
 after 30th September availability of rooms and the rates given here cannot be
 guaranteed.
 Attendees should arrange to arrive directly at their accomodation on Friday
 evening, and can pick up copies of the programme for the meeting outside the
 Lecture Theatre on Saturday Morning.
 Further queries may be directed to
    p.sherwood(-(at)-)dl.ac.uk or s.miller(-(at)-)dl.ac.uk (local organisation)
    mike.robb(-(at)-)kcl.ac.uk and r.hall(-(at)-)man.ac.uk (scientific
 programme).