Publications | asbanerjee

Journal Publications / Preprints

bold = member of Ab Initio Simulations Lab, * = corresponding author

C. Wang, C. J. Garcia-Cervera and A.S. Banerjee* (2025): Bloch Oscillations and Landau-Zener Transitions in Flat-Band Lattices with Quadratic and Linear Band Touchings (submitted); arXiv Link

S. Hossain, P. Thiagarajan, S. Pathrudkar, S. Taylor, A. Gangan , A. S. Banerjee*, and S. Ghosh (2025): Surprisingly High Redundancy in Electronic Structure Data (submitted); arXiv Link

C. Wang and A.S. Banerjee* (2025): Structural and Electronic properties of buckled Silicon Kagome (to be submitted);

S. Sharma, C. Wang, H.M. Yu and A.S. Banerjee* (2024): Electronic States and Mechanical Behaviors of Phosphorus Carbide Nanotubes — Structural and Quantum Phase Transitions in a Quasi-one-dimensional Material (submitted); arXiv Link

S. Sharma and A.S. Banerjee* (2024): Strain-Tunable Topological Phase Transitions in Line- and Split-Graph Flat-Band Lattices (submitted); arXiv Link

S. Pathrudkar, S. Taylor, A. Keripale, A. S. Gangan, P. Thiagarajan, S. Agarwal, J. Marian, S. Ghosh and A. S. Banerjee* (2025): Electronic structure prediction of medium and high entropy alloys across composition space (accepted manuscript npj Computational Materials); arXiv Link

S. Pathrudkar, P. Thiagarajan, S. Agarwal, A.S. Banerjee* and S. Ghosh (2024): Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning; npj Computational Materials, Volume 10, 175 [.pdf] (Supplementary Information [.pdf])

H. M. Yu, S. Sharma, S. Agarwal, O. Liebman and A.S. Banerjee* (2023): Carbon Kagome Nanotubes --- quasi-one-dimensional nanostructures with flat bands; RSC Advances, 2024, 14, 963-981 [.pdf]

S. Agarwal, D. R. Kattnig, C. D. Aiello and A.S. Banerjee* (2023): The Biological Qubit: Calcium Phosphate Dimers, not Trimers; The Journal of Physical Chemistry Letters; 14, 2518–2525 [.pdf] (Supporting Information [.pdf])

C. D. Aiello, M. Abbas, J. Abendroth, A. Afanasev, S. Agarwal, A. S. Banerjee, D. Beratan, J. Belling, et al. (2022): A Chirality-Based Quantum Leap: A Forward-Looking Review; ACS Nano, 16, 4, 4989–5035 (Editor's Choice Article) [.pdf]

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] (Supporting Information [.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]

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, 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]

A.S. Banerjee: Density Functional Methods for Objective Structures: Theory and Simulation Schemes; Ph.D. Thesis; University of Minnesota, Minneapolis, USA. [.pdf]
A.S. Banerjee: 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: Introductory notes on Center Manifold Theory. [.pdf] (Developed as part of a class on Elastic Stability.)
A.S. Banerjee: Numerical simulation studies on cavity flows; Undergraduate Thesis; Indian Institute of Technology, Kharagpur, India .