Computational Chemistry and Materials Science

Introduction

This is the third of the major research areas on CSAR. As with the previous two, it is a very broad field represented by a large user community, again including major consortia and a number of smaller projects.

While there are a number of researchers using their own codes, probably most of the work is carried out using computational chemistry packages such as CASTEP, CPMD, NAMD and VASP.

Details of examples are given below.

Example 1: Theoretical Chemistry on Supercomputing Facilities

Computational chemistry is often identified to as one of the major uses of supercomputers. In this article Martin Vincent from the University of Manchester gives an overview of what computational chemists are doing and why it is important to use state of the art computational facilities, referring in particular to the work of the "Theoretical and Computational Chemistry" group at The University of Manchester. Full article (PDF)