Higher-order adaptive finite-element methods for Kohn-Sham density functional theory

DOI10.1016/j.jcp.2013.06.042zbMath1349.74331arXiv1207.0167OpenAlexW2070126925MaRDI QIDQ348135

M. R. Nowak, Jaroslaw Knap, Kenneth W. Leiter, Phani Motamarri, Vikram Gavini

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/1207.0167

zbMATH Keywords

convergencefinite elementsscalabilityspectral elementsdensity functional theorycomputational efficiencyhigher-orderh-p refinementmesh adaptionreal space

Mathematics Subject Classification ID

Finite element methods applied to problems in solid mechanics (74S05) Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Numerical methods for integral transforms (65R10) Mesh generation, refinement, and adaptive methods for boundary value problems involving PDEs (65N50) Numerical integration (65D30)

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Uses Software

• SLEPc
• CONQUEST
• ONETEP
• PETSc
• JDQR
• SIESTA
• ABINIT
• GAUSSIAN
• JDQZ
• OCTOPUS
• BigDFT
• CASTEP
• APE

Cites Work

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