Evaluating Hellmann-Feynman forces within non-local pseudopotentials

DOI10.1016/j.cpc.2019.107034OpenAlexW2992583157MaRDI QIDQ2698863

Jiří Vackář, Matyáš Novák, Robert Cimrman

Publication date: 25 April 2023

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2019.107034

zbMATH Keywords

convergencefinite element methoddensity functional theoryreal-spaceHellmann-Feynman forcesseparable pseudopotentials

Mathematics Subject Classification ID

Quantum theory (81-XX) Statistical mechanics, structure of matter (82-XX)

Related Items (1)

Variationally consistent Hellmann-Feynman forces in the finite element formulation of Kohn-Sham density functional theory

Cites Work

• Unnamed Item
• Finite element methods (Part 1)
• A comparative study on methods for convergence acceleration of iterative vector sequences
• Isogeometric finite element data structures based on Bézier extraction of NURBS
• Iterative Procedures for Nonlinear Integral Equations

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