I am interested in the development and usage of mathematical and computational tools for the characterization and informed discovery of novel materials and structures, with a particular focus on first principles (i.e., quantum mechanical) methods. I have been working on extending the scope and capabilities of such methods, for applications to problems in mechanics (such as the modeling of defects), and energy storage / conversion technologies. My other research interests include the analysis and development of multiscale methods; the usage of symmetry principles in various areas of science and engineering (including problems related to materials discovery, molecular self-assembly, wave-propagation, and the design of computational solvers); as well as numerical analysis and scientific computation.

1. A.S. Banerjee, L. Lin, P. Suryanarayana, C. Yang and J.E. Pask (2018): Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations; Journal of Chemical Theory and Computation; Volume 14 (6), Pages 2930–2946
2. W. Hu, L. Lin, A.S. Banerjee, E. Vecharynski and C. Yang (2017): Adaptively Compressed Exchange Operator for Large Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene; Journal of Chemical Theory and Computation; Volume 13 (3), Pages 1188–1198.
3. A.S. Banerjee, L. Lin, W. Hu, C. Yang and J.E. Pask (2016): Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations; The Journal of Chemical Physics; Volume 145 (15), 154101.
4. A.S. Banerjee and P. Suryanarayana (2016): Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures; Journal of the Mechanics and Physics of Solids; Volume 96, Pages 605–631.
5. A.S. Banerjee, P. Suryanarayana and J.E. Pask (2016): Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations; Chemical Physics Letters; Volume 647, Pages 31–35.
6. A.S. Banerjee, R. S. Elliott and R. D. James (2015): A spectral scheme for Kohn-Sham density functional theory of clusters. Journal of Computational Physics; Volume 287, Pages 226–253.

• Numerous Travel Awards (from USACM, SES, MRS, IUTAM, etc.)
• US Junior Oberwolfach Fellowship, 2013. Supported by the U.S. National Science Foundation.
• John A. & Jane Dunning Copper Fellowship, 2008. University of Minnesota, Minneapolis, USA.
• Best B.Tech Project, 2007. Indian Institute of Technology, Kharagpur, India, 2007.