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