Reduced rank extrapolation applied to electronic structure computations

zbMath1287.65040MaRDI QIDQ2447363

Sébastien Duminil, Hassane Sadok

Publication date: 25 April 2014

Published in: ETNA. Electronic Transactions on Numerical Analysis (Search for Journal in Brave)

Full work available at URL: http://www.emis.de/journals/ETNA/vol.38.2011/pp347-362.dir/pp347-362.html

zbMATH Keywords

convergence accelerationSchrödinger equationnonlinear eigenvalue problemself-consistent field methodKohn-Sham equationvector extrapolationelectronic structure computationreduced rank extrapolationAnderson's iterative procedureBroyden-type methodreal-space density functional theory software

Mathematics Subject Classification ID

Nonlinear eigenvalue problems and nonlinear spectral theory for PDEs (35P30) NLS equations (nonlinear Schrödinger equations) (35Q55) Numerical solution of nonlinear eigenvalue and eigenvector problems (65H17)

Related Items (5)

Simple efficient solvers for certain ill-conditioned systems of linear equations, including \(H(\operatorname{div})\) problems ⋮ Shanks Sequence Transformations and Anderson Acceleration ⋮ Fast solvers for discretized Navier-Stokes problems using vector extrapolation ⋮ Vector extrapolation applied to truncated singular value decomposition and truncated iteration ⋮ Fractional-step \(\theta\)-method for solving singularly perturbed problem in ecology

Uses Software

• KSSOLV

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