Journal Publications / Preprints

• S. Agarwal, C. D. Aiello, D. R. Kattnig, and A.S. Banerjee (2021): The Dynamical Ensemble of the Posner Molecule is not Symmetric;                                                                                                                                      The Journal of Physical Chemistry Letters; 12, 10372-10379 [.pdf]

• H. M. Yu and A.S. Banerjee (2021): Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes; arXiv preprint.

• A.S. Banerjee (2021): Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures;                                                                            Journal of the Mechanics and Physics of Solids; Volume 154,104515 [.pdf]

• C. D. Aiello, M. Abbas, J. Abendroth, A. S. Banerjee, D. Beratan, J. Belling, et al. (2020): A Chirality-Based Quantum Leap: A Forward-Looking Review; arXiv preprint.

• S. Ghosh, A.S. Banerjee and P. Suryanarayana (2019): Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes;                                                                     Physical Review B; Volume 100 (Issue 12), 125143. [.pdf] 

• 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. [.pdf]

• 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. [.pdf]

• 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. [.pdf]

• 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. [.pdf]

• 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. [.pdf]

• 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. [.pdf]

• A.S. Banerjee, A.C. Mandal and J. Dey (2006): Particle image velocimetry studies of an incipient spot in the Blasius boundary layer;                                                                                                                               Experiments in Fluids; Volume 40 (6), Pages 928–941. [.pdf]       

Other Technical Writing / Theses

• A.S. Banerjee (2013): Density Functional Methods for Objective Structures: Theory and Simulation Schemes;   Ph.D. Thesis; University of Minnesota, Minneapolis, USA. [.pdf]

• A.S. Banerjee (2011): Harmonic analysis on isometry groups of Objective Structures and its applications to Objective Density Functional Theory; M.S. Thesis; University of Minnesota, Minneapolis, USA. 

• ​​A.S. Banerjee (2010): Introductory notes on Center Manifold Theory.                                                            (Developed as part of a class on Elastic Stability.)

• A.S. Banerjee (2007): Numerical simulation studies on cavity flows;  Undergraduate Thesis; Indian Institute of Technology, Kharagpur, India .