216 citations · 503 across the 11 of their papers we have counts for
11 papers
Solution of the Schrodinger equation for quasi-one-dimensional materials using helical waves
Shivang Agarwal, Amartya S. Banerjee
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of t…
Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain
Shashank Pathrudkar, Hsuan Ming Yu, Susanta Ghosh +1
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion…
Density functional theory method for twisted geometries with application to torsional deformations in group-IV nanotubes
Hsuan Ming Yu, Amartya S. Banerjee
We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X…
A Chirality-Based Quantum Leap
Clarice D. Aiello, Muneer Abbas, John M. Abendroth +41
Chiral degrees of freedom occur in matter and in electromagnetic fields and constitute an area of research that is experiencing renewed interest driven by recent observations of th…
Ab initio framework for systems with helical symmetry: theory, numerical implementation and applications to torsional deformations in nanostructures
Amartya S. Banerjee
We formulate and implement Helical DFT -- a self-consistent first principles simulation method for nanostructures with helical symmetries. Such materials are well represented in al…
Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes
Swarnava Ghosh, Amartya S. Banerjee, Phanish Suryanarayana
We present a symmetry-adapted real-space formulation of Kohn-Sham density functional theory for cylindrical geometries and apply it to the study of large X (X=C, Si, Ge, Sn) nanotu…
Two-level Chebyshev filter based complementary subspace method: pushing the envelope of large-scale electronic structure calculations
Amartya S. Banerjee, Lin Lin, Phanish Suryanarayana +2
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In…
Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations
Amartya S. Banerjee, Lin Lin, Wei Hu +2
The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory (DFT) in a disco…
Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
Amartya S. Banerjee, Phanish Suryanarayana
We formulate and implement Cyclic Density Functional Theory (Cyclic DFT) -- a self-consistent first principles simulation method for nanostructures with cyclic symmetries. Using ar…
Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations
Amartya S. Banerjee, Phanish Suryanarayana, John E. Pask
Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of the most widely used mixing schemes for accelerating the self-consistent solution of electronic structure…
A spectral scheme for Kohn-Sham density functional theory of clusters
Amartya S. Banerjee, Ryan S. Elliott, Richard D. James
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method base…