Parallelization of the FLAPW method

DOI10.1016/S0010-4655(00)00120-XMaRDI QIDQ1579507zbMATH OpenWikidataFDO

Authors A. Canning, Wolfgang Mannstadt, A. J. Freeman

Publication date 18 March 2001

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

zbMATH Keywords

parallelizationdensity functional theorytotal energyFLAPWfull-potentialLAPW

Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25)

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Cited in

(8)

• Scalable parallelization of FLAME code via the workqueuing model
• Parallel implementation of the projector augmented plane wave method for charged systems
• The LAPW method with eigendecomposition based on the Hari-Zimmermann generalized hyperbolic SVD
• Materials by design and the exciting role of quantum computation/simulation
• High-performance generation of the Hamiltonian and overlap matrices in FLAPW methods
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method
• An implementation of the atoms in molecules theory to the FPLAPW method
• Parallel empirical pseudopotential electronic structure calculations for million atom systems

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