Academic Journal
The Best DFT Functional Is the Ensemble of Functionals
| العنوان: | The Best DFT Functional Is the Ensemble of Functionals |
|---|---|
| المؤلفون: | Rui, Yuting, Chen, Yuxinxin, Ivanova, Elena, Kumar, Vignesh Balaji, Śmiga, Szymon, Grabowski, Ireneusz, Dral, Pavlo O. |
| المساهمون: | National Outstanding Youth Science Fund Project of National Natural Science Foundation of China |
| المصدر: | Advanced Science ; volume 11, issue 47 ; ISSN 2198-3844 2198-3844 |
| بيانات النشر: | Wiley |
| سنة النشر: | 2024 |
| المجموعة: | Wiley Online Library (Open Access Articles via Crossref) |
| الوصف: | The development of better density functional theory (DFT) methods is one of the most active research areas, given the importance of DFT for ubiquitous molecular and materials simulations. However, this research primarily focuses on improving a specific exchange‐correlation Kohn–Sham density functional. Here, a robust procedure is proposed for constructing transferable ensembles of density functionals that perform superior to any constituent individual density functional. It is shown that such ensembles built only with the density functionals predating the GMTKN55 benchmark of 2017 can reach a record‐low weighted error of 1.62 kcal mol −1 on this benchmark compared to 3.08 kcal mol −1 of the best constituent density functional. The DENS24 density functional ensembles are also introduced as practical DFT methods with consistently accurate performance for various simulations at affordable cost. DENS24 ensembles are open‐source and can be used for simulations online. Additionally, it is shown that the ensembles can be integrated into the SCF procedure by creating mixed DENS24 functionals, which have the same accuracy but are faster than ensembles of independent functionals. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| DOI: | 10.1002/advs.202408239 |
| الاتاحة: | https://doi.org/10.1002/advs.202408239 https://onlinelibrary.wiley.com/doi/pdf/10.1002/advs.202408239 |
| Rights: | http://creativecommons.org/licenses/by/4.0/ |
| رقم الانضمام: | edsbas.24B9A9F3 |
| قاعدة البيانات: | BASE |
| DOI: | 10.1002/advs.202408239 |
|---|