Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations

DOI10.1016/j.jcp.2013.07.020zbMath1349.81204arXiv1308.2445OpenAlexW2050398032MaRDI QIDQ348188

N. Sukumar, John Ernest Pask, Zhaojun Bai, Yun-Feng Cai

Publication date: 5 December 2016

Published in: Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1308.2445

zbMATH Keywords

steepest descent methodelectronic structure calculationhybrid preconditioningill conditioned GHEPiterative diagonalization

Mathematics Subject Classification ID

Molecular physics (81V55)

Related Items

Preconditioned steepest descent-like methods for symmetric indefinite systems, A Theory of Quantum Subspace Diagonalization, Preconditioned eigensolvers for large-scale nonlinear Hermitian eigenproblems with variational characterizations. I. Extreme eigenvalues, On an Eigenvector-Dependent Nonlinear Eigenvalue Problem, Numerical methods for Kohn–Sham density functional theory

Uses Software

• LDL
• PARDISO
• JDQR
• WIEN2k
• HSL_ea19
• JDQZ

Cites Work

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