Faster exact exchange in periodic systems using single-precision arithmetic

Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact exchange, improving agreement with measured electronic and...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-11, Vol.153 (20), p.204106-204106
Main Author: Vinson, John
Format: Article
Language:English
Subjects:
Absorption spectra
Arithmetic
Density functional theory
Exchanging
Mathematical analysis
X ray absorption
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Summary:Density-functional theory simplifies many-electron calculations by approximating the exchange and correlation interactions with a one-electron operator that is a functional of the density. Hybrid functionals incorporate some amount of exact exchange, improving agreement with measured electronic and structural properties. However, calculations with hybrid functionals require substantial computational resources, limiting their use. By calculating the exchange interaction of periodic systems with single-precision arithmetic, the computation time is cut nearly in half with a negligible loss in accuracy. This improvement makes exact exchange calculations quicker and more feasible, especially for high-throughput calculations. Example hybrid density-functional theory calculations of band energies, forces, and x-ray absorption spectra show that this single-precision implementation maintains accuracy with significantly reduced runtime and memory requirements.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0030493