From chemistry-request@www.ccl.net Wed Sep 23 15:07:25 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id PAA11100 Wed, 23 Sep 1998 15:07:25 -0400 (EDT) Received: from mserv1.dl.ac.uk (root@mserv1.dl.ac.uk [148.79.160.65]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id PAA25492 for ; Wed, 23 Sep 1998 15:07:21 -0400 (EDT) Received: from tcsi.dl.ac.uk (tcsi.dl.ac.uk [193.62.112.84]) by mserv1.dl.ac.uk with SMTP id UAA26858 (8.8.8/5.4[ref postmaster@dl.ac.uk] for dl.ac.uk from P.Sherwood@dl.ac.uk); Wed, 23 Sep 1998 20:07:21 +0100 (BST) Precedence: first-class Received: by tcsi.dl.ac.uk (SMI-8.6/SMI-SVR4) id UAA22507; Wed, 23 Sep 1998 20:08:24 +0100 Date: Wed, 23 Sep 1998 20:08:24 +0100 From: P.Sherwood@dl.ac.uk (P. Sherwood) Message-Id: <199809231908.UAA22507@tcsi.dl.ac.uk> To: chemistry@ccl.net Subject: Announcement: CCP1 Study Weekend on Ab Initio Molecular Dynamics X-Sun-Charset: US-ASCII 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@dl.ac.uk or s.miller@dl.ac.uk (local organisation) mike.robb@kcl.ac.uk and r.hall@man.ac.uk (scientific programme).