Compression of Wannier functions into Gaussian-type orbitals

DOI10.1016/j.cpc.2018.04.011OpenAlexW2963780342WikidataQ129911849 ScholiaQ129911849MaRDI QIDQ2102492

Paul Cazeaux, Eric Cancès, Athmane Bakhta, Shiang Fang, Efthimios Kaxiras

Publication date: 28 November 2022

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

Full work available at URL: https://arxiv.org/abs/1712.02996

zbMATH Keywords

greedy algorithmsGaussian-type orbitalsWannier functions2D materials

Mathematics Subject Classification ID

Related Items (1)

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Uses Software

• Matlab
• Optimization Toolbox

Cites Work

• Unnamed Item
• Optimization Toolbox
• Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
• Wannier90: A tool for obtaining maximally-localised Wannier functions
• On performance of greedy algorithms
• Greedy approximation
• Orthogonal Orbitals and Generalized Wannier Functions
• The Structure of Electronic Excitation Levels in Insulating Crystals
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system

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