Workshop on Computational Nanoscience

During the week of 30 March – 5 April, 2014, the Center for Informatics, Shiv Nadar University conducted an intensive Workshop on Computational Nanoscience, attended by 22 carefully selected participants, ranging from undergraduate students to professors and self-employed professionals from across India (and abroad) in addition to over a dozen SNU research students and over a dozen renowned lecturers from India and Europe. Research on nanomaterials has become one of the most active areas in materials science as it promises innovations that could lead to new technologies. The discoveries of fullerenes and graphene have been rewarded with two Nobel prizes. At the nanoscale, the properties often change dramatically compared with the bulk, and depend on size and shape. Therefore the same material can be used in different applications by changing the size and shape. This has inspired extensive studies of nanomaterials and led to many surprises. We know that gold is a noble metal, but at the nanoscale it becomes a good catalyst, and can also be used in cancer therapy. The atomic structure that often governs the properties of bulk materials can be very different at the nanoscale, and may not be known experimentally. This has necessitated computational studies of nanomaterials, which have recently become tractable due to rapid strides in computational power and developments such as density functional theory (DFT), ab initio molecular dynamics (AIMD), and QM/MM methods. Some of these developments have again been rewarded with a couple of Nobel prizes. These developments have ushered in a new era of Computational Nanoscience, where properties of materials can be predicted from calculations and later verified by experiments. This workshop aims to cover such developments in computer simulations with a focus on nanomaterials.

Format of the Workshop:

The morning sessions was devoted to introductory lectures, providing participants exposure to recent developments in the field. The afternoons were devoted to hands-on sessions, followed by discussions on results or specific questions. Evening sessions included several public lectures. The participants also had opportunity to present and discuss their own work at the conclusion of the conference and on an ongoing blog: http://comp-nano.blogspot.in/