210 citations · 1k across the 42 of their papers we have counts for
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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…
Alternating Anderson-Richardson method: An efficient alternative to preconditioned Krylov methods for large, sparse linear systems
Phanish Suryanarayana, Phanisri P. Pratapa, John E. Pask
We present the Alternating Anderson-Richardson (AAR) method: an efficient and scalable alternative to preconditioned Krylov solvers for the solution of large, sparse linear systems…
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…
Convergence analysis of a locally accelerated preconditioned steepest descent method for Hermitian-definite generalized eigenvalue problems
Yunfeng Cai, Zhaojun Bai, John E. Pask +1
By extending the classical analysis techniques due to Samokish, Faddeev and Faddeeva, and Longsine and McCormick among others, we prove the convergence of preconditioned steepest d…
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…