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

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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Bibliographic Details
Main Authors: Zhaolong Luo, Xinming Qin, Lingyun Wan, Wei Hu, Jinlong Yang
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-11-01
Series:Frontiers in Chemistry
Subjects:
linear-scaling density functional theory
density matrix purification algorithm
sparse matrix multiplication
parallel implementation
tens of thousands of atoms
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2020.589910/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2020.589910/full

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