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 QIDQ6041037FDOQ6041037

Authors: Honghui Shang, Wanzhen Liang, Yunquan Zhang, Jinlong Yang 

Publication date: 25 May 2023

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

Abstract: The real-space density-functional perturbation theory (DFPT) for the computations of the response properties with respect to the atomic displacement and homogeneous electric field perturbation has been recently developed and implemented into the all-electron, numeric atom-centered orbitals electronic structure package FHI-aims. It is found that the bottleneck for large scale applications is the computation of the response density matrix, which scales as $O(N^3)$. Here for the response properties with respect to the homogeneous electric field, we present an efficient parallel linear scaling algorithm for the response density matrix calculation. Our scheme is based on the second-order trace-correcting purification and the parallel sparse matrix-matrix multiplication algorithms. The new scheme reduces the formal scaling from $O(N^3)$ to $O(N)$, and shows good parallel scalability over tens of thousands of cores. As demonstrated by extensive validation, we achieve a rapid computation of accurate polarizabilities using DFPT. Finally, the computational efficiency of this scheme has been illustrated by making the scaling tests and scalability tests on massively parallel computer systems.

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

zbMATH Keywords

MPIlinear scalingdensity-functional perturbation theorydensity-function theorynumeric atomic orbitals

Mathematics Subject Classification ID

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

Cites Work

• Ab initio molecular simulations with numeric atom-centered orbitals
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Cited In (1)

• An Orthogonalization-Free Parallelizable Framework for All-Electron Calculations in Density Functional Theory

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