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cond-mat.mtrl-sci2013★ 17 cited
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
Yunfeng Cai, Zhaojun Bai, John E. Pask +1
The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorth…
cond-mat.mtrl-sci2010★ 1 cited
Linear scaling solution of the all-electron Coulomb problem in solids
J. E. Pask, N. Sukumar, S. E. Mousavi
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suite…