Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

2009/03/06 by Ivan S. Ufimtsev, Todd J. Martı́nez · 11 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1021/ct800526s

openalex publication_date 2009/03/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/03

Abstract

We demonstrate the use of graphical processing units (GPUs) to carry out complete self-consistent-field calculations for molecules with as many as 453 atoms (2131 basis functions). Speedups ranging from 28× to 650× are achieved as compared to a mature third-party quantum chemistry program (GAMESS) running on a traditional CPU. The computational organization used to construct the Coulomb and exchange operators is discussed. We also present results using three GPUs in parallel, combining coarse and fine-grained parallelism.

Citations

• Graphical Processing Units for Quantum Chemistry
• General atomic and molecular electronic structure system
• Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

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