期刊
PHYSICAL REVIEW LETTERS
卷 107, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.183002
关键词
-
资金
- U.S. National Science Foundation [DMR-0934480]
We propose an approach to approximate the exchange and correlation (XC) term in density functional theory. The XC potential is considered as an electrostatic potential, generated by a fictitious XC density, which is in turn a functional of the electronic density. We apply the approach to develop a correction scheme that fixes the asymptotic behavior of any approximated XC potential for finite systems. Additionally, the correction procedure gives the value of the XC derivative discontinuity; therefore, it can directly predict the fundamental gap as a ground-state property.
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