arXiv Analytics

Sign in

arXiv:2009.10705 [cond-mat.mtrl-sci]AbstractReferencesReviewsResources

Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic

John Vinson

Published 2020-09-22Version 1

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.

Related articles: Most relevant | Search more
arXiv:cond-mat/9706279 (Published 1997-06-27)
The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
arXiv:1511.03506 [cond-mat.mtrl-sci] (Published 2015-11-11)
QM/MM description of periodic systems
arXiv:1303.0745 [cond-mat.mtrl-sci] (Published 2013-03-04)
Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress