Subject: Announcement: CCP1 Study Weekend on Ab Initio Molecular Dynamics

From: [email-masked] (P. Sherwood)
Date: Wed, 23 Sep 1998 20:08:24 +0100

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 

   [email-masked] or [email-masked] (local organisation) 
   [email-masked] and [email-masked] (scientific programme).