Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations

van Setten, MJ; Giantomassi, M; Gonze, X; Rignanese, GM; Hautier, G

van Setten, MJ (reprint author), Catholic Univ Louvain, Inst Condensed Matter & Nanosci, Nanoscop Phys, B-1348 Louvain, Belgium.

PHYSICAL REVIEW B, 2017; 96 (15):

Abstract

The search for new materials based on computational screening relies on methods that accurately predict, in an automatic manner, total energy, atomic-......

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