Dr. Gautam Anand
I am trained in Computational Materials Engineering, focusing on predicting the structure and properties of diverse material systems. My work integrates Density Functional Theory, Molecular Dynamics, Monte Carlo simulations, and AI-driven methods to uncover the mechanisms that govern structure–property relationships in materials.
Alongside this, I also work in Archaeometallurgy, where we investigate the processing conditions, microstructure, and properties of archaeological artefacts through a combination of experimental characterisation and computational modelling.
- PhD (University of Sheffield, UK), Thesis title: Simulation of High-Entropy Materials (2018)
- MSc in Materials Science and Engineering (University of Sheffield, UK) (2014).
- B.E. in Metallurgy and Materials Engineering (IIEST Shibpur (then BESU, Shibpur)) (2011).
Postdoctoral research: Warwick Centre for Predictive Modelling, University of Warwick, UK (2018-19).
We have developed the following open-source computational tools to aid materials design:
1. GAASP (Genetic Algorithm-Based Atomistic Sampling Protocol) for sampling for atomistic configurations of chemically disordered materials systems (including high-entropy materials). Available at: https://github.com/ganand1990/GAASP
2. OPERA (Order Parameter Engineering for RAndom Systems) is a combintorial framework for studying chemical short-range order in materials: Available at: https://github.com/ganand1990/OPERA
1. Commonwealth scholarship for master's studies at the University of Sheffield by the Commonwealth Scholarship Commission in the UK (CSCUK) through nomination by the Government of India.
2. Faculty scholarship by the University of Sheffield for PhD research.
Membership:
Life Member, Society of Atomisitic and Continuum Modeling.
1. Assistant Professor, School of Materials Science and Technology, IIT BHU (August 2025-present).
2. Assistant Professor, Department of Metallurgy and Materials Engineering, IIEST Shibpur (March 2019 - August 2025).
3. Postdoctoral Research Fellow, Warwick Centre for Predictive Modelling, University of Warwick, UK (April 2018 - March 2019).
1. Synthesis of high-entropy alloy-based sustainable and cost-effective catalysts for industrial wastewater treatment (Role: PI, Funding agency: DST-Water Technology Initiative, Status: Awarded).
2. Archaeometallurgical Investigation of Metal Objects at the Hastinapur Archaeological Site between 1000 BCE and 16th Century CE. (Role: PI, Funding agency: DST-Science and Heritage Research Initiative, Amount: 52.4 Lakh, Status: Ongoing).