This is the homepage of the Thematic Unit of Excellence on Computational Materials Science (TUE-CMS), funded by Nano Mission of Department of Science and Technology. This is a specialized unit within the Indian Institute of Science for facilitating interdisciplinary research in computational materials sciences. The primary objective of this unit is to bring together the research using the various techniques of computation. The members of this Unit hail from across several departments (see below). Different members use varied approaches and focus on different aspects towards a comprehensive understanding of materials properties and behaviour. The team of members consists of groups working on problems such as, statistical mechanics of materials and their phase diagrams using Monte Carlo simulations, dynamical behaviour using molecular and Brownian dynamics, investigation of electronic structure using density functional theory and many-body techniques, quantum transport using recursion technique, continuum mechanics simulation etc. The unit will contribute to manpower training in terms of organizing workshops and summer schools and having visitors from universities and other research institutes.