eQE 2.0: subsystem DFT beyond GGA functionals

DOI10.1016/j.cpc.2021.108122arXiv2103.07556MaRDI QIDQ6162094

Xuecheng Shao, Alessandro Genova, Davide Ceresoli, Michele Pavanello, Wenhui Mi

Publication date: 15 June 2023

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

Full work available at URL: https://arxiv.org/abs/2103.07556

zbMATH Keywords

embeddingparallel computingdensity-functional theoryelectronic structuresubsystem density functional theory

Mathematics Subject Classification ID

Optics, electromagnetic theory (78-XX) Quantum theory (81-XX)

Cites Work

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• ATLAS: a real-space finite-difference implementation of orbital-free density functional theory
• Issues and challenges in orbital-free density functional calculations
• Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC

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