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Welcome to the Ab Initio Simulations Laboratory led by Prof. Amartya Banerjee at UCLA !

Our group is broadly interested in developing new kinds of mathematical, computational and data science techniques for the study of material behavior. We are particularly interested in first principles (i.e., quantum mechanical) methods, and have been working to extend the scope and capabilities of such methods, so as to enable the characterization and informed discovery of novel materials and structures. Our work makes use of a broad spectrum of ideas drawn from various areas of applied mathematics, condensed matter physics, the mechanics of materials and structures, quantum chemistry, materials science and scientific computing. 


Read more about our research activities here.

If you are interested in working with us, send an email to Prof. Banerjee ( with a CV and a brief description of your background and interests.

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