Length-scale ill conditioning in linear-scaling DFT

DOI10.1016/S0010-4655(98)00061-7zbMath1017.65532OpenAlexW1990233770MaRDI QIDQ1299670

M. J. Gillan, D. R. Bowler

Publication date: 28 August 2003

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/s0010-4655(98)00061-7

Mathematics Subject Classification ID

Numerical methods for discrete and fast Fourier transforms (65T50) Applications to the sciences (65Z05)

Related Items (3)

Density matrices in \(O(N)\) electronic structure calculations: theory and applications ⋮ Preconditioned conjugate gradient method for the sparse generalized eigenvalue problem in electronic structure calculations ⋮ Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms

Cites Work

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