Communication: Recovering the flat-plane condition in electronic structure theory at semi-local DFT cost
Author:
Affiliation:
1. Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
2. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA
Funder
MIT Energy Initiative
Burroughs Wellcome Fund
U.S. Department of Energy
DOD | United States Navy | Office of Naval Research
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.5008981
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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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