Orbital-enriched flat-top partition of unity method for the Schrödinger eigenproblem

DOI10.1016/j.cma.2018.07.042zbMath1440.65163arXiv1801.09596OpenAlexW2787484504MaRDI QIDQ1986389

Constanze Klaar, John Ernest Pask, Albert Ziegenhagel, N. Sukumar, Marc Alexander Schweitzer, Clelia Albrecht

Publication date: 8 April 2020

Published in: Computer Methods in Applied Mechanics and Engineering (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/1801.09596

zbMATH Keywords

stabilityquantum mechanicspartition of unity methodenrichment functionsBloch boundary conditionsvariational mass lumping

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Numerical methods for eigenvalue problems for boundary value problems involving PDEs (65N25)

Related Items (4)

Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory ⋮ Hybrid finite element/multipole expansion method for atomic Kohn-Sham density functional theory calculations ⋮ Radial and three-dimensional nonlocal pseudopotential calculations in gradient-corrected Kohn-Sham density functional theory based on higher-order finite element methods ⋮ On accelerating a multilevel correction adaptive finite element method for Kohn-Sham equation

Uses Software

• PUMA

Cites Work

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• PUMA
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