PUBLICATIONS

Journal Publications / Preprints

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

2026

Surprisingly High Redundancy in Electronic Structure Data Across Materials Explained by Low Intrinsic Dimensionality

S. Hossain, P. Thiagarajan, S. Pathrudkar, S. Taylor, A. Gangan, A. S. Banerjee*, and S. Ghosh

Accepted manuscript, npj Computational Materials

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2026

Strain-controlled crystalline–amorphous transition and flat-band tuning in buckled silicon kagome

C. Wang and A.S. Banerjee*

Submitted; arXiv:2607.11790

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2026

Multiscale analysis of large twist ferroelectricity and swirling dislocations in bilayer hexagonal boron nitride

Md. T. Ahmed, C. Wang, A.S. Banerjee and N. Admal

Nanoscale, 18 (18): 9787-9800

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2026

Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material

S. Sharma, C. Wang, H.M. Yu and A.S. Banerjee*

The Journal of Physical Chemistry Letters, 17 (15), 4352-4364

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Supporting information

2025

Bloch Oscillations and Landau-Zener Transitions in Flat-Band Lattices with Quadratic and Linear Band Touchings

C. Wang, C. J. Garcia-Cervera and A.S. Banerjee*

Submitted; arXiv:2510.03530

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2025

Strain-Tunable Topological Phase Transitions in Line- and Split-Graph Flat-Band Lattices

S. Sharma and A.S. Banerjee*

Submitted; arXiv:2501.11783

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2025

Electronic structure prediction of medium and high entropy alloys across composition space

S. Pathrudkar, S. Taylor, A. Keripale, A. S. Gangan, P. Thiagarajan, S. Agarwal, J. Marian, S. Ghosh and A. S. Banerjee*

npj Computational Materials, Volume 11, 378

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Supplementary information

2024

Electronic Structure Prediction of Multi-million Atom Systems Through Uncertainty Quantification Enabled Transfer Learning

S. Pathrudkar, P. Thiagarajan, S. Agarwal, A.S. Banerjee* and S. Ghosh

npj Computational Materials, Volume 10, 175

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Supplementary information

2024

Bicrystallography-informed Frenkel-Kontorova model for interlayer dislocations in strained 2D heterostructures

Md. T. Ahmed, C. Wang, A.S. Banerjee and N. Admal

Mechanics of Materials, Volume 190, 104903

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2023

Carbon Kagome Nanotubes --- quasi-one-dimensional nanostructures with flat bands

H. M. Yu, S. Sharma, S. Agarwal, O. Liebman and A.S. Banerjee*

RSC Advances, 2024, 14, 963-981

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2023

Solution of the Schrödinger equation for quasi-one-dimensional materials using helical waves

S. Agarwal and A.S. Banerjee*

Journal of Computational Physics, Volume 496, 112551

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2023

The Biological Qubit: Calcium Phosphate Dimers, not Trimers

S. Agarwal, D. R. Kattnig, C. D. Aiello and A.S. Banerjee*

The Journal of Physical Chemistry Letters; 14, 2518–2525

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Supporting information

2022

Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain

S. Pathrudkar, H. M. Yu, S. Ghosh and A.S. Banerjee*

Physical Review B; Volume 105 (No. 19), 195141

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2022

A Chirality-Based Quantum Leap: A Forward-Looking Review

C. D. Aiello, M. Abbas, J. Abendroth, A. Afanasev, S. Agarwal, A. S. Banerjee, D. Beratan, J. Belling, et al.

ACS Nano, 16, 4, 4989–5035 (Editor's Choice Article)

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2022

Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes

H. M. Yu and A.S. Banerjee*

Journal of Computational Physics; Volume 456, 111023

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2021

The Dynamical Ensemble of the Posner Molecule is not Symmetric

S. Agarwal, C. D. Aiello, D. R. Kattnig, and A.S. Banerjee*

The Journal of Physical Chemistry Letters; 12, 10372-10379

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Supporting information

2021

Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures

A.S. Banerjee*

Journal of the Mechanics and Physics of Solids; Volume 154, 104515

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arXiv version

2019

Symmetry-adapted real-space density functional theory for cylindrical geometries: Application to large group-IV nanotubes

S. Ghosh, A.S. Banerjee and P. Suryanarayana

Physical Review B; Volume 100 (Issue 12), 125143

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2018

Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations

A.S. Banerjee*, L. Lin, P. Suryanarayana, C. Yang and J.E. Pask

Journal of Chemical Theory and Computation; Volume 14 (6), Pages 2930–2946

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2017

Adaptively Compressed Exchange Operator for Large Scale Hybrid Density Functional Calculations with Applications to the Adsorption of Water on Silicene

W. Hu, L. Lin, A.S. Banerjee, E. Vecharynski and C. Yang

Journal of Chemical Theory and Computation; Volume 13 (3), Pages 1188–1198

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2016

Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

A.S. Banerjee, L. Lin, W. Hu, C. Yang and J.E. Pask

The Journal of Chemical Physics; Volume 145 (15), 154101

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2016

Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures

A.S. Banerjee and P. Suryanarayana

Journal of the Mechanics and Physics of Solids; Volume 96, Pages 605–631

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2016

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

A.S. Banerjee, P. Suryanarayana and J.E. Pask

Chemical Physics Letters; Volume 647, Pages 31–35

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2015

A spectral scheme for Kohn-Sham density functional theory of clusters

A.S. Banerjee, R. S. Elliott and R. D. James

Journal of Computational Physics; Volume 287, Pages 226–253

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2006

Particle image velocimetry studies of an incipient spot in the Blasius boundary layer

A.S. Banerjee, A.C. Mandal and J. Dey

Experiments in Fluids; Volume 40 (6), Pages 928–941

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Other Technical Writing / Theses

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 .