TTDFT: a GPU accelerated Tucker tensor DFT code for large-scale Kohn-Sham DFT calculations

DOI10.1016/J.CPC.2022.108516MaRDI QIDQ6097322zbMATH OpenOpenAlexWikidataFDO

Authors Chih-Chuen Lin, V. Gavini

Publication date 5 June 2023

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

Full work available at URL https://arxiv.org/abs/2110.15853

zbMATH Keywords

real-spaceTucker tensorKohn-Sham density functional theorytensor-structured methodsL-1 localization

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Computer science (68-XX)

Abstract: We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses a localized Tucker tensor basis computed from an additive separable approximation to the Kohn-Sham Hamiltonian. The discrete Kohn-Sham problem is solved using Chebyshev filtering subspace iteration method that relies on matrix-matrix multiplications of a sparse symmetric Hamiltonian matrix and a dense wavefunction matrix, expressed in the localized Tucker tensor basis. These matrix-matrix multiplication operations, which constitute the most computationally intensive step of the solution procedure, are GPU accelerated providing ~8-fold GPU-CPU speedup for these operations on the largest systems studied. The computational performance of the TTDFT code is presented using benchmark studies on aluminum nano-particles and silicon quantum dots with system sizes ranging up to ~7,000 atoms.

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Cited in

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• DFT-FE 1.0: a massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

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