Non-periodic finite-element formulation of Kohn-Sham density functional theory
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Publication:989004
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
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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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
