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Automated high-throughput Wannierisation

Vitale, V; Pizzi, G; Marrazzo, A; Yates, JR; Marzari, N; Mostofi, AA

Vitale, V (corresponding author), Univ Cambridge, Dept Phys, Cavendish Lab, 19 JJ Thomson Ave, Cambridge, England.; Vitale, V (corresponding author), Imperial Coll London, Dept Mat, London SW7 2AZ, England.; Vitale, V (corresponding author), Imperial Coll London, Dept Phys, London SW7 2AZ, England.; Vitale, V (corresponding author), Imperial Coll London, Thomas Young Ctr Theory & Simulat Mat, London SW7 2AZ, England.

NPJ COMPUTATIONAL MATERIALS, 2020; 6 (1):

Abstract

Maximally-localised Wannier functions (MLWFs) are routinely used to compute from first-principles advanced materials properties that require very dens......

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