Reproducibility of density functional approximations: How new functionals should be reported.
Uložené v:
| Názov: | Reproducibility of density functional approximations: How new functionals should be reported. |
|---|---|
| Autori: | Lehtola, Susi, Marques, Miguel A. L. |
| Zdroj: | Journal of Chemical Physics; 9/21/2023, Vol. 159 Issue 11, p1-14, 14p |
| Predmety: | FUNCTIONALS, DENSITY functional theory, DENSITY, NUMERICAL calculations, SOURCE code |
| Abstrakt: | Density functional theory is the workhorse of chemistry and materials science, and novel density functional approximations are published every year. To become available in program packages, the novel density functional approximations (DFAs) need to be (re)implemented. However, according to our experience as developers of Libxc [Lehtola et al., SoftwareX 7, 1 (2018)], a constant problem in this task is verification due to the lack of reliable reference data. As we discuss in this work, this lack has led to several non-equivalent implementations of functionals such as Becke–Perdew 1986, Perdew–Wang 1991, Perdew–Burke–Ernzerhof, and Becke's three-parameter hybrid functional with Lee–Yang–Parr correlation across various program packages, yielding different total energies. Through careful verification, we have also found many issues with incorrect functional forms in recent DFAs. The goal of this work is to ensure the reproducibility of DFAs. DFAs must be verifiable in order to prevent the reappearance of the above-mentioned errors and incompatibilities. A common framework for verification and testing is, therefore, needed. We suggest several ways in which reference energies can be produced with free and open source software, either with non-self-consistent calculations with tabulated atomic densities or via self-consistent calculations with various program packages. The employed numerical parameters—especially the quadrature grid—need to be converged to guarantee a ≲0.1 μE |
| Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Databáza: | Complementary Index |
Nájsť tento článok vo Web of Science Buďte prvý, kto okomentuje tento záznam!