Department of Chemistry, Duke University, Durham, NC 27708,
Department of Chemistry, Duke University, Durham, NC 27708,, Key Laboratory of Theoretical Chemistry of Environment, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China
The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed. With this, the flat-plane behavior of various DFAs is largely restored, and the potential energy curves of dissociation of ionic species, single bonds, and multiple bonds are properly described, which demonstrates great improvement in the treatment of strong correlation. This work should have a significant impact on the development and application of DFT.
Su, Neil Qiang, et al. "Describing strong correlation with fractional-spin correction in density functional theory." Proceedings of the National Academy of Sciences of the United States of America, vol. 115, no. 39, Sep. 2018. https://doi.org/10.1073/pnas.1807095115
Su, Neil Qiang, Li, Chen, & Yang, Weitao (2018). Describing strong correlation with fractional-spin correction in density functional theory. Proceedings of the National Academy of Sciences of the United States of America, 115(39). https://doi.org/10.1073/pnas.1807095115
Su, Neil Qiang, Li, Chen, and Yang, Weitao, "Describing strong correlation with fractional-spin correction in density functional theory," Proceedings of the National Academy of Sciences of the United States of America 115, no. 39 (2018), https://doi.org/10.1073/pnas.1807095115
@article{osti_1469268,
author = {Su, Neil Qiang and Li, Chen and Yang, Weitao},
title = {Describing strong correlation with fractional-spin correction in density functional theory},
annote = {Significance The static correlation error inherent in commonly used density functional approximations (DFAs) has seriously hindered the application of density functional theory (DFT) to strongly correlated systems. Here, an effective fractional-spin correction against the important issue of static/strong correlation in DFT is developed. With this, the flat-plane behavior of various DFAs is largely restored, and the potential energy curves of dissociation of ionic species, single bonds, and multiple bonds are properly described, which demonstrates great improvement in the treatment of strong correlation. This work should have a significant impact on the development and application of DFT.},
doi = {10.1073/pnas.1807095115},
url = {https://www.osti.gov/biblio/1469268},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
issn = {ISSN 0027-8424},
number = {39},
volume = {115},
place = {United States},
publisher = {Proceedings of the National Academy of Sciences},
year = {2018},
month = {09}}
Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)
Sponsoring Organization:
USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0012575
OSTI ID:
1469268
Alternate ID(s):
OSTI ID: 1540302
Journal Information:
Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 39 Vol. 115; ISSN 0027-8424
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011https://doi.org/10.1098/rsta.2012.0476