Multi-domain muffin tin finite element density functional calculations for small molecules

DOI10.1016/j.camwa.2016.12.003zbMath1371.92144OpenAlexW2569760932MaRDI QIDQ2406738

Moritz Braun, Kingsley O. Obodo

Publication date: 6 October 2017

Published in: Computers \& Mathematics with Applications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.camwa.2016.12.003

zbMATH Keywords

density functional approachFEniCSPythonmethod of finite elementsfiredrake

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Uses Software

• Gmsh
• FEniCS
• WIEN2k
• SyFi
• Libxc
• Python
• Firedrake

Cites Work

• Finite element calculations for systems with multiple Coulomb centers
• Automated solution of differential equations by the finite element method. The FEniCS book
• PDE-independent adaptive \(hp\)-FEM based on hierarchic extension of finite element spaces
• Arbitrary-level hanging nodes and automatic adaptivity in the \(hp\)-FEM
• Firedrake
• Partial Differential Equations and the Finite Element Method
• Gmsh: A 3-D finite element mesh generator with built-in pre- and post-processing facilities
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