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Updated: Nov 27, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Faster exact exchange in periodic systems using single-precision arithmetic.

John Vinson1

  • 1Material Measurement Laboratory, National Institute of Standards and Technology, 100 Bureau Drive, Gaithersburg, Maryland 20899, USA.

The Journal of Chemical Physics
|December 2, 2020
PubMed
Summary
This summary is machine-generated.

Single-precision calculations for hybrid density-functional theory (DFT) significantly speed up computations by nearly halving computation time for periodic systems. This approach maintains accuracy, making complex electronic structure calculations more feasible.

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Area of Science:

  • Computational physics
  • Quantum chemistry
  • Materials science

Background:

  • Density-functional theory (DFT) approximates complex many-electron interactions.
  • Hybrid functionals improve accuracy by including exact exchange but are computationally expensive.
  • High-throughput calculations are limited by the resource demands of hybrid DFT.

Purpose of the Study:

  • To investigate the feasibility of using single-precision arithmetic for calculating exact exchange in periodic systems.
  • To assess the impact of single-precision on computational time and accuracy.
  • To enable faster and more accessible hybrid DFT calculations.

Main Methods:

  • Implementation of single-precision arithmetic for the exchange interaction calculation in periodic systems.
  • Comparison of single-precision and double-precision calculations for accuracy and performance.
  • Application to hybrid density-functional theory calculations including band energies, forces, and x-ray absorption spectra.

Main Results:

  • Computation time for the exchange interaction was reduced by nearly half using single-precision arithmetic.
  • Accuracy was negligibly affected by the switch to single-precision.
  • Reduced runtime and memory requirements were observed for hybrid DFT calculations.

Conclusions:

  • Single-precision arithmetic offers a viable and efficient method for computing exact exchange in periodic systems.
  • This optimization significantly enhances the feasibility of hybrid DFT for large-scale and high-throughput studies.
  • The method maintains high accuracy while substantially reducing computational costs.