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Accelerating seminumerical Fock-exchange calculations using mixed single- and double-precision arithmethic.

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Summary
This summary is machine-generated.

We show that using single-precision (fp32) floating point operations in the sn-LinK method significantly speeds up calculations on CPUs and GPUs. This approach maintains high accuracy for electronic structure calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • The sn-LinK method is a linear-scaling, seminumerical approach for calculating exchange interactions.
  • High-precision (fp64) floating point operations can be computationally expensive.

Purpose of the Study:

  • To investigate the use of single-precision (fp32) floating point operations in the sn-LinK method.
  • To assess the impact of reduced precision on accuracy and performance for electronic structure calculations.

Main Methods:

  • Evaluating three-center-one-electron (3c1e) integrals using fp32 precision.
  • Employing fp32 for the exchange matrix in self-consistent-field (SCF) calculations with a mixed-precision final step.
  • Utilizing incremental exchange-builds (i-sn-LinK) to minimize errors.

Main Results:

  • Vast majority of 3c1e integrals can be computed with fp32 with negligible accuracy loss.
  • Near doubling of performance on CPUs for 3c1e integral evaluation.
  • Sevenfold speedup on GPUs for the entire SCF procedure using the i-sn-LinK scheme.
  • Maximal error of 1.8 µEh with the proposed mixed-precision approach.

Conclusions:

  • Reduced precision (fp32) is applicable to the sn-LinK method with minimal impact on accuracy.
  • The i-sn-LinK scheme offers significant performance improvements for electronic structure calculations on both CPUs and GPUs.
  • This work enables faster and more efficient quantum chemistry computations.