Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
2. Department of Mechanical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States
Funder
U.S. Department of Energy
Burroughs Wellcome Fund
Publisher
American Chemical Society (ACS)
Subject
General Materials Science,Physical and Theoretical Chemistry
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.9b01650
Reference124 articles.
1. Many-electron self-interaction error in approximate density functionals
2. Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
3. Many-electron self-interaction and spin polarization errors in local hybrid density functionals
4. Insights into Current Limitations of Density Functional Theory
5. One- and many-electron self-interaction error in local and global hybrid functionals
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