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math.NA2014★ 54 cited
A Projected Preconditioned Conjugate Gradient Algorithm for Computing Many Extreme Eigenpairs of a Hermitian Matrix
Eugene Vecharynski, Chao Yang, John E. Pask
We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We…
math.NA2014★ 16 cited
A posteriori error estimator for adaptive local basis functions to solve Kohn-Sham density functional theory
Jason Kaye, Lin Lin, Chao Yang
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systema…