Very large scale wavefunction orthogonalization in density functional theory electronic structure calculations
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Publication:536916
DOI10.1016/J.CPC.2010.02.013zbMath1221.82035OpenAlexW2072014711MaRDI QIDQ536916
Publication date: 31 May 2011
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2010.02.013
Parallel numerical computation (65Y05) Continuum models (systems of particles, etc.) arising in equilibrium statistical mechanics (82B21) Direct numerical methods for linear systems and matrix inversion (65F05) Orthogonalization in numerical linear algebra (65F25)
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Integrating state of the art compute, communication, and autotuning strategies to multiply the performance of ab initio molecular dynamics on massively parallel multi-core supercomputers ⋮ DFT-FE - a massively parallel adaptive finite-element code for large-scale density functional theory calculations ⋮ From a week to less than a day: speedup and scaling of coordinate-scaled exact exchange calculations in plane waves ⋮ A parallel algorithm for computing partial spectral factorizations of matrix pencils via Chebyshev approximation
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