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Accelerating CCSD(T) on Graphical Processing Units (GPUs).

O Jonathan Fajen1,2,3, Joseph E Kelly1, Edward G Hohenstein1,2,3

  • 1Department of Chemistry, Stanford University, Stanford, California 94305, United States.

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This summary is machine-generated.

We developed a faster Coupled Cluster with Singles, Doubles, and Triples (CCSD(T)) calculation method using GPUs. This accelerates high-level computational chemistry, making complex molecular energy calculations more accessible.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Coupled Cluster with Singles, Doubles, and Triples (CCSD(T)) is crucial for accurate electronic structure calculations.
  • High computational cost and scaling limit its application to larger systems.

Purpose of the Study:

  • To present a GPU-accelerated implementation of CCSD(T) within the TeraChem software package.
  • To demonstrate the performance and utility of this new implementation for complex molecular systems.

Main Methods:

  • GPU acceleration of the CCSD(T) algorithm.
  • Implementation within the TeraChem quantum chemistry software.
  • Benchmarking on systems with up to 63 atoms and over 1000 basis functions.

Main Results:

  • Achieved state-of-the-art performance for CCSD(T) calculations.
  • Enabled calculation of the (T) correction for large systems in under 8 hours on a single node.
  • Demonstrated rapid calculation of CCSD(T)/CBS stacking energies for DNA base pairs.

Conclusions:

  • The GPU-accelerated CCSD(T) implementation significantly reduces computational time.
  • This advancement makes high-level quantum chemical calculations more accessible.
  • Enables rapid computation of previously inaccessible high-level data for molecular systems.