Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

DOI10.1016/j.cpc.2020.107613arXiv2009.03551OpenAlexW3084061876MaRDI QIDQ6041037

Wanzhen Liang, Honghui Shang, Jinlong Yang, Yunquan Zhang

Publication date: 25 May 2023

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

Full work available at URL: https://arxiv.org/abs/2009.03551

zbMATH Keywords

MPIlinear scalingdensity-functional perturbation theorynumeric atomic orbitalsdensity-function theory

Mathematics Subject Classification ID

Numerical analysis (65-XX) Statistical mechanics, structure of matter (82-XX)

Cites Work

• Ab initio molecular simulations with numeric atom-centered orbitals
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Exploiting Multiple Levels of Parallelism in Sparse Matrix-Matrix Multiplication
• Two Fast Algorithms for Sparse Matrices: Multiplication and Permuted Transposition
• Electronic Polarizabilities of Ions from the Hartree-Fock Wave Functions
• Massively parallel sparse matrix function calculations with NTPoly
• ELSI: a unified software interface for Kohn-Sham electronic structure solvers

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