Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

Linear-scaling density functional theory (DFT) is an efficient method to describe the electronic structures of molecules, semiconductors, and insulators to avoid the high cubic-scaling cost in conventional DFT calculations. Here, we present a parallel implementation of linear-scaling density matrix...

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Detalles Bibliográficos
Autores principales: Luo, Zhaolong, Qin, Xinming, Wan, Lingyun, Hu, Wei, Yang, Jinlong
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726133/
https://www.ncbi.nlm.nih.gov/pubmed/33324611
http://dx.doi.org/10.3389/fchem.2020.589910

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7726133/
https://www.ncbi.nlm.nih.gov/pubmed/33324611
http://dx.doi.org/10.3389/fchem.2020.589910

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