210 citations · 1k across the 42 of their papers we have counts for
Showing 2016 · physics.comp-phShow all
3 papers · 2 filters
physics.comp-ph2016★ 1 cited
Partition of unity finite element method for quantum mechanical materials calculations
John E. Pask, N. Sukumar
The current state of the art for large-scale quantum-mechanical simulations is the planewave (PW) pseudopotential method, as implemented in codes such as VASP, ABINIT, and many oth…
physics.comp-ph2016★ 41 cited
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…
physics.comp-ph2016★ 91 cited
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…