Compression of Wannier functions into Gaussian-type orbitals

DOI10.1016/J.CPC.2018.04.011MaRDI QIDQ2102492zbMATH OpenOpenAlexWikidataFDO

Authors Athmane Bakhta, É. Cancès, Paul Cazeaux, 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 algorithmsWannier functionsGaussian-type orbitals2D materials

Mathematics Subject Classification ID

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Cites work

• scientific article; zbMATH DE number 3622441 (Why is no real title available?)
• Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
• Electronic wave functions - I. A general method of calculation for the stationary states of any molecular system
• Greedy approximation
• On performance of greedy algorithms
• Optimization Toolbox
• Orthogonal Orbitals and Generalized Wannier Functions
• The Structure of Electronic Excitation Levels in Insulating Crystals
• Wannier90: A tool for obtaining maximally-localised Wannier functions

Cited in

(2)

• Compression of Wannier functions into Gaussian-type orbitals
• Multiscale simulation of ink seepage into paper: a mesoscopic variational model

Describes a project that uses

Uses Software

• Optimization Toolbox
• Matlab

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