Non-periodic finite-element formulation of Kohn-Sham density functional theory

DOI10.1016/J.JMPS.2009.10.002zbMath1193.81006OpenAlexW2022614303WikidataQ59718092 ScholiaQ59718092MaRDI QIDQ989004

Thomas Blesgen, Michael Ortiz, Vikram Gavini, Phanish Suryanarayana, Kaushik Bhattacharya

Publication date: 27 August 2010

Published in: Journal of the Mechanics and Physics of Solids (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.jmps.2009.10.002

zbMATH Keywords

density functional theory\(\Gamma \)-convergencefinite-elementsKohn-Sham

Mathematics Subject Classification ID

Finite element, Rayleigh-Ritz and Galerkin methods for boundary value problems involving PDEs (65N30) Computational methods for problems pertaining to quantum theory (81-08) Molecular physics (81V55)

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Uses Software

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• ONETEP
• SIESTA
• ABINIT
• OCTOPUS
• CASTEP

Cites Work

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• Non-periodic finite-element formulation of orbital-free density functional theory
• Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
• An introduction to \(\Gamma\)-convergence
• New algebraic formulation of density functional calculation
• Simplicial grid refinement: On Freudenthal's algorithm and the optimal number of congruence classes
• A sub-linear scaling algorithm for computing the electronic structure of materials
• Localmaximum-entropy approximation schemes: a seamless bridge between finite elements and meshfree methods
• GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
• Bi-CGSTAB: A Fast and Smoothly Converging Variant of Bi-CG for the Solution of Nonsymmetric Linear Systems
• A Transpose-Free Quasi-Minimal Residual Algorithm for Non-Hermitian Linear Systems
• New Developments in Molecular Orbital Theory

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