GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions

DOI10.1016/j.cpc.2020.107314arXiv1912.06636MaRDI QIDQ6040775

Mina Yoon, Bjorn O. Lange, Victor Wen-zhe Yu, William P. Huhn, Volker Blum

Publication date: 22 May 2023

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

Full work available at URL: https://arxiv.org/abs/1912.06636

zbMATH Keywords

domain decompositiondensity functional theoryhigh performance computingelectronic structureGPU accelerationlocalized basis sets

Mathematics Subject Classification ID

Numerical analysis (65-XX) Optics, electromagnetic theory (78-XX)

Cites Work

• All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
• Graphics processing unit acceleration of the random phase approximation in the projector augmented wave method
• Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
• \texttt{NWChem}: a comprehensive and scalable open-source solution for large scale molecular simulations
• Ab initio molecular simulations with numeric atom-centered orbitals
• Towards dense linear algebra for hybrid GPU accelerated manycore systems
• Efficient \(O(N)\) integration for all-electron electronic structure calculation using numeric basis functions
• Speeding up plane-wave electronic-structure calculations using graphics-processing units
• Accelerating Numerical Dense Linear Algebra Calculations with GPUs
• ELSI: a unified software interface for Kohn-Sham electronic structure solvers
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