Distributed Memory, GPU Accelerated Fock Construction for Hybrid, Gaussian Basis Density Functional Theory

Abstract

With the growing reliance of modern supercomputers on accelerator-based architectures such a GPUs, the development and optimization of electronic structure methods to exploit these massively parallel resources has become a recent priority. While significant strides have been made in the development of GPU accelerated, distributed memory algorithms for many-body (e.g. coupled-cluster) and spectral single-body (e.g. planewave, real-space and finite-element density functional theory [DFT]), the vast majority of GPU-accelerated Gaussian atomic orbital methods have focused on shared memory systems with only a handful of examples pursuing massive parallelism on distributed memory GPU architectures. In the present work, we present a set of distributed memory algorithms for the evaluation of the Coulomb and exact-exchange matrices for hybrid Kohn-Sham DFT with Gaussian basis sets via direct density-fitted (DF-J-Engine) and seminumerical (sn-K) methods, respectively. The absolute performance and strong scalability of the developed methods are demonstrated on systems ranging from a few hundred to over one thousand atoms using up to 128 NVIDIA A100 GPUs on the Perlmutter supercomputer.

arXiv comment45 pages, 9 figures

References in corpus (11)

• Quantum ESPRESSO toward the exascale
• NWChem: Past, Present, and Future
• Real-space density functional theory on graphical processing units: computational approach and comparison to Gaussian basis set methods
• Roadmap on Electronic Structure Codes in the Exascale Era
• Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
• GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions
• Scalable Task-Based Algorithm for Multiplication of Block-Rank-Sparse Matrices
• Clustered Low-Rank Tensor Format: Introduction and Application to Fast Construction of Hartree-Fock Exchange
• A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions
• Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
• Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]

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