期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 135, 期 12, 页码 -出版社
SPRINGER
DOI: 10.1007/s00214-016-2013-7
关键词
Potential functionals; Specified functional derivatives; Orbital-free density functional theory; Pauli potential; Kinetic energy density functional
资金
- Alexander von Humboldt foundation
- Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]
- NSERC
- Compute Canada
A bifunctional construction depending on a specified density-potential pair and an approximate guiding electron density functional is presented. The proposed bifunctional construction properly transforms under homogeneous coordinate scaling and yields the specified functional derivative, which determines the electron density. Whereas the method is general and applicable to all functional types, it will prove especially helpful in the context of orbital-free density functional theory, where most existing approximate density functionals predict inaccurate potentials.
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