Journal Publications / Preprints

• ​​​​​​​​​​S. Hossain, P. Thiagarajan, S. Pathrudkar, S. Taylor, A. Gangan , A. S. Banerjee*, and S. Ghosh (2026): Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality (Accepted manuscript, npj Computational Materials); arXiv Link

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• C. Wang and A.S. Banerjee* (2026): Strain-controlled crystalline–amorphous transition and flat-band tuning in buckled silicon kagome (submitted); arXiv Link

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• Md. T. Ahmed, C. Wang, A.S. Banerjee and N. Admal (2026): Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride; Nanoscale, 18 (18): 9787-9800; [.pdf]

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• S. Sharma, C. Wang, H.M. Yu and A.S. Banerjee* (2026):  Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material; ,  The Journal of Physical Chemistry Letters, 17 (15), 4352-4364 [.pdf] (Supporting information [.pdf])

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• 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

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• S. Sharma and A.S. Banerjee* (2025): Strain-Tunable Topological Phase Transitions in Line- and Split-Graph Flat-Band Lattices (submitted); arXiv Link

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• 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;   npj Computational Materials, Volume 11, 378 [.pdf] (Supplementary Information [.pdf])

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• 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])

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• Md. T. Ahmed, C. Wang, A.S. Banerjee and N. Admal (2024): Bicrystallography-informed Frenkel-Kontorova model for interlayer dislocations in strained 2D heterostructures; Mechanics of Materials, Volume 190, 104903 [.pdf]

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• 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]

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• S. Agarwal and A.S. Banerjee* (2023): Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves;  Journal of Computational Physics, Volume 496, 112551 [.pdf]

 

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• 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])

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• S. Pathrudkar, H. M. Yu, S. Ghosh and A.S. Banerjee* (2022): Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain;                                        Physical Review B; Volume 105 (No. 19), 195141 [.pdf]

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• 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]

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• H. M. Yu and A.S. Banerjee* (2022): Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes;  Journal of Computational Physics; Volume 456, 111023 [.pdf]

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• 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])

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• 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]

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• 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] 

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• 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]

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• 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]

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• 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]

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• 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]

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• 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]

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• 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]

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• 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]       

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