Title: Department of Computer Science Seminar
Date: Tuesday, Nov. 7, 2000
Time: 10:00 am to 11:00 am
Venue: Room N101, CSIT Building [108]
Speaker: Dr Alistair Rendell (Supercomputer Facility, Australian National University)
Description: "Engineering High Performance Computational Chemistry Software:
                The past, the present and the future"


                        Abstract

For over ten years the ANU Supercomputer Facility has been working with
Fujitsu on the migration of computational packages to Fujitsu high
performance computers, and for the last five years the major focus of
this work has been on computational chemistry software. The project now
involves elements of code development and application as well as
basic code porting. In this talk we will briefly review some of the 
key objectives and algorithms of computational chemistry, provide a 
snapshoot of the status of computational chemistry software, and
give an overview of some of our current projects - such as those involving
purpose built computers, linear scaling algorithms etc. We will conclude
with a brief summary of future computational chemistry software development
opportunities, especially those targetting Beowulf (or similar) clusters.


URL: http://cs.anu.edu.au/lib/seminars/seminars00/dept20001107