Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
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Updated: Mar 29, 2026

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform
Published on: August 2, 2019
Ivan S Ufimtsev1, Todd J Martinez1
1Department of Chemistry and The Beckman Institute, University of Illinois, Urbana, Illinois 61801.
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.
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