Augmented Lagrangian formulation of orbital-free density functional theory
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Publication:349483
DOI10.1016/j.jcp.2014.07.006zbMath1349.65572arXiv1405.6456MaRDI QIDQ349483
Phanish Suryanarayana, Deepa Phanish
Publication date: 5 December 2016
Published in: Journal of Computational Physics (Search for Journal in Brave)
Full work available at URL: https://arxiv.org/abs/1405.6456
Lagrange multiplier; augmented Lagrangian; penalty; non-periodic; higher-order finite-differences; real-space
65R10: Numerical methods for integral transforms
65N06: Finite difference methods for boundary value problems involving PDEs
92E10: Molecular structure (graph-theoretic methods, methods of differential topology, etc.)
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