216 citations · 503 across the 11 of their papers we have counts for
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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…
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…
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…
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…